GENERAL INFO
Title:
prometon_CONF7_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/298515
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
0.5516
2.9542
0.0284
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0733
-98.2535
-99.7085
-3.2975
-1.1092
-0.7762
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783476158
Eh
Zero-point correction
0.300266
Eh
Thermal correction to Energy
0.317903
Eh
Thermal correction to Enthalpy
0.318847
Eh
Thermal correction to Gibbs Free Energy
0.254306
Eh
Sum of electronic and zero-point Energies
-741.483210
Eh
Sum of electronic and thermal Energies
-741.465573
Eh
Sum of electronic and thermal Enthalpies
-741.464629
Eh
Sum of electronic and thermal Free Energies
-741.529170
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.2213
49.9633
53.3105
63.2043
78.6922
106.3989
141.9835
165.4546
188.9919
191.6376
219.1828
238.0947
238.8161
241.1102
266.0949
272.2397
294.4863
319.9615
358.2117
411.2545
424.5199
452.9169
466.3830
467.3490
495.4447
499.7400
560.9677
631.8824
709.9092
743.5055
747.0194
748.1545
828.0612
848.3247
863.6723
938.8138
940.3604
947.7855
955.6529
961.4851
973.0803
984.3867
1030.2002
1113.7479
1142.1719
1146.8616
1163.7337
1174.2364
1186.1349
1191.3573
1196.9361
1205.4480
1222.8833
1270.1901
1331.7895
1342.0604
1372.9411
1374.1518
1391.1233
1400.1444
1403.1655
1417.7020
1422.2125
1422.7388
1445.7490
1484.5213
1484.8574
1486.3781
1488.7239
1491.7755
1493.2639
1498.7297
1501.8920
1504.9514
1511.0536
1515.3906
1545.8852
1573.5104
1614.8203
1626.6016
3016.0829
3016.5037
3020.8908
3021.7366
3036.1885
3055.5299
3056.0079
3079.7846
3080.0772
3091.3973
3091.9536
3104.2775
3104.6282
3105.6397
3110.9926
3113.3795
3138.9458
3621.1172
3624.6242
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5516
2.9542
0.0284
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0733
-98.2535
-99.7085
-3.2975
-1.1092
-0.7762
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
0.5516
2.9542
0.0284
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0733
-98.2535
-99.7085
-3.2975
-1.1092
-0.7762
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
0.5516
2.9542
0.0284
3.0054
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0733
-98.2535
-99.7085
-3.2975
-1.1092
-0.7762
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.835783021
Eh
Energy
Value
Units
HF
-741.835783
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5868
2.8299
0.0078
2.8901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.4536
-97.6128
-99.4354
-3.3089
-1.1041
-0.8030
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