GENERAL INFO
Title:
flamprop-m_CONF23_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/299571
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H13ClFNO3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1458.36040186
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2993
-0.7480
0.1283
0.8158
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9312
-119.6719
-130.7777
-8.9757
7.8476
3.5968
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1458.36040186
Eh
Zero-point correction
0.261210
Eh
Thermal correction to Energy
0.280687
Eh
Thermal correction to Enthalpy
0.281631
Eh
Thermal correction to Gibbs Free Energy
0.211178
Eh
Sum of electronic and zero-point Energies
-1458.099192
Eh
Sum of electronic and thermal Energies
-1458.079715
Eh
Sum of electronic and thermal Enthalpies
-1458.078771
Eh
Sum of electronic and thermal Free Energies
-1458.149224
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8431
31.9969
36.8310
46.5013
56.1815
89.0165
99.3641
108.2451
159.5030
167.0775
177.0128
207.1250
228.6592
256.2727
266.5782
293.8164
304.9363
320.4508
373.4088
386.6223
393.0128
414.5289
421.3514
462.3261
466.1104
510.5315
539.3605
571.4573
579.3720
628.7946
634.4885
645.4032
673.2384
697.9847
709.2862
728.7474
738.3859
742.7577
756.4620
798.1131
816.5430
845.3157
854.6328
860.8344
895.8684
918.2803
946.3284
979.3105
992.3539
994.9009
1009.6794
1017.3547
1047.9445
1066.0786
1074.8485
1105.6421
1113.6469
1127.1292
1154.0616
1172.2700
1180.7155
1191.9967
1210.4710
1247.5955
1279.7736
1296.9246
1301.3301
1310.5617
1325.7165
1336.8664
1354.0283
1358.2317
1406.8510
1424.2199
1428.2312
1475.5194
1502.4088
1506.8458
1523.3896
1524.9436
1616.2215
1618.8889
1634.3272
1642.0527
1710.1879
1815.5147
3048.0546
3092.7656
3122.1590
3127.3613
3163.0024
3173.8343
3184.6159
3194.6256
3197.6316
3201.0499
3205.2796
3223.8625
3757.6220
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2993
-0.7480
0.1283
0.8158
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9312
-119.6719
-130.7777
-8.9757
7.8476
3.5968
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1458.36040186
Eh
Energy
Value
Units
HF
-1458.3604019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2993
-0.7480
0.1283
0.8158
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9313
-119.6719
-130.7777
-8.9757
7.8476
3.5968
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1458.36040186
Eh
Energy
Value
Units
HF
-1458.3604019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2993
-0.7480
0.1283
0.8158
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9313
-119.6719
-130.7777
-8.9757
7.8476
3.5968
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1458.43373082
Eh
Energy
Value
Units
HF
-1458.4337308
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3592
-0.7566
0.0957
0.8430
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.8926
-119.5125
-130.5554
-8.7769
7.0921
3.5958
Report data
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