GENERAL INFO
Title:
prometon_CONF4_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/298518
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C10H19N5O
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:
-741.783476158
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5514
2.9542
0.0295
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0727
-98.2541
-99.7090
3.2952
1.1082
-0.7763
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783476158
Eh
Zero-point correction
0.300266
Eh
Thermal correction to Energy
0.317902
Eh
Thermal correction to Enthalpy
0.318847
Eh
Thermal correction to Gibbs Free Energy
0.254311
Eh
Sum of electronic and zero-point Energies
-741.483210
Eh
Sum of electronic and thermal Energies
-741.465574
Eh
Sum of electronic and thermal Enthalpies
-741.464630
Eh
Sum of electronic and thermal Free Energies
-741.529166
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.2943
50.0088
53.2956
63.2273
78.7028
106.4401
142.0012
165.4975
189.0172
191.6135
219.2047
238.1779
238.8426
241.1789
266.1441
272.2874
294.4868
319.9746
358.2421
411.2713
424.5252
452.9687
466.4911
467.4254
495.5402
499.7833
560.9658
631.8896
709.9025
743.5009
747.0262
748.1578
828.0570
848.3370
863.6860
938.8215
940.3728
947.7830
955.6661
961.4927
973.0836
984.3970
1030.1642
1113.7236
1142.1753
1146.8729
1163.7336
1174.2325
1186.1316
1191.3577
1196.9370
1205.4334
1222.8814
1270.2009
1331.7981
1342.0696
1372.9404
1374.1523
1391.1328
1400.1719
1403.1902
1417.7185
1422.2381
1422.7630
1445.7638
1484.5219
1484.8682
1486.3862
1488.7310
1491.7776
1493.2575
1498.7169
1501.8984
1504.9595
1511.0578
1515.3899
1545.8949
1573.5105
1614.8308
1626.6024
3016.0242
3016.4410
3020.8336
3021.6771
3036.1901
3055.5477
3055.9452
3079.7150
3080.0060
3091.3391
3091.8982
3104.2141
3104.5677
3105.6700
3110.9039
3113.3052
3138.9372
3621.0283
3624.5335
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5514
2.9543
0.0295
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0727
-98.2541
-99.7090
3.2952
1.1082
-0.7763
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783476158
Eh
Energy
Value
Units
HF
-741.7834762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5514
2.9542
0.0295
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0727
-98.2541
-99.7090
3.2952
1.1082
-0.7763
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783476158
Eh
Energy
Value
Units
HF
-741.7834762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5514
2.9542
0.0295
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0727
-98.2541
-99.7090
3.2952
1.1082
-0.7763
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.835782656
Eh
Energy
Value
Units
HF
-741.8357827
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5865
2.8300
0.0089
2.8901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.4530
-97.6135
-99.4359
3.3067
1.1031
-0.8032
Report data
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