GENERAL INFO
Title:
/model_system eli_H
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/315460
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Guo, Wentao
Formula:
C9H12O10Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
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:
-1321.62295014
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7782
-1.9767
0.6505
4.3134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.2337
-136.5977
-137.1318
10.6593
6.9569
0.0823
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1321.62295014
Eh
Zero-point correction
0.227553
Eh
Thermal correction to Energy
0.250695
Eh
Thermal correction to Enthalpy
0.251639
Eh
Thermal correction to Gibbs Free Energy
0.175986
Eh
Sum of electronic and zero-point Energies
-1321.395398
Eh
Sum of electronic and thermal Energies
-1321.372255
Eh
Sum of electronic and thermal Enthalpies
-1321.371311
Eh
Sum of electronic and thermal Free Energies
-1321.446965
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.0588
63.0740
70.4897
79.5794
89.9414
107.9262
124.5828
139.3123
142.9233
145.5196
150.2490
158.8266
162.4449
177.5773
182.8512
192.6587
206.3962
224.7966
245.7173
258.5348
263.9804
305.8936
308.2557
322.2878
334.3066
356.4647
366.2028
375.2228
376.5673
385.9556
401.1097
409.8186
412.2115
437.4047
438.6531
450.4823
465.9664
558.2196
662.5479
681.8359
714.6579
724.0547
788.5094
790.7608
814.3000
825.0946
855.4683
889.0719
913.7075
1023.5488
1036.6222
1039.0695
1039.1597
1039.2971
1040.0230
1061.5261
1155.5860
1181.5554
1224.6924
1318.4669
1347.8766
1358.8756
1361.5708
1369.5420
1370.9353
1375.6586
1403.6520
1406.1102
1410.1832
1413.3765
1464.6478
1477.2262
1515.8804
1523.1135
1555.2504
1593.3875
1597.7221
1603.8386
1631.9415
1695.4690
1703.9981
3064.6904
3072.6820
3077.2126
3078.8484
3088.1669
3166.9151
3177.4075
3179.1809
3187.2600
3200.0008
3275.3541
3388.0383
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7782
-1.9767
0.6505
4.3134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.2337
-136.5977
-137.1318
10.6593
6.9569
0.0823
Report data
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