GENERAL INFO
Title:
000110730
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88882
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-580.569441921
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7060
0.2976
2.7216
4.6076
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6001
-83.7660
-85.0351
3.2078
8.4391
-2.5951
JOB
|
Energies
Energy
Value
Units
SCF Done:
-580.569427047
Eh
Zero-point correction
0.271236
Eh
Thermal correction to Energy
0.286638
Eh
Thermal correction to Enthalpy
0.287582
Eh
Thermal correction to Gibbs Free Energy
0.229251
Eh
Sum of electronic and zero-point Energies
-580.298191
Eh
Sum of electronic and thermal Energies
-580.282789
Eh
Sum of electronic and thermal Enthalpies
-580.281845
Eh
Sum of electronic and thermal Free Energies
-580.340176
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.9350
46.2965
107.2516
133.2632
139.3906
149.5682
172.5233
185.0067
199.6081
203.2785
230.6964
271.0042
274.7137
322.2250
328.7188
336.8315
385.4727
431.2662
454.4583
475.4974
506.8084
521.6788
539.7538
585.8270
616.7823
651.8655
803.3987
839.3747
858.1504
879.5367
887.4809
913.1522
934.6060
937.9676
943.9684
949.7652
961.6296
970.4076
1003.9272
1013.7697
1018.4128
1039.2838
1085.2464
1124.4920
1137.7292
1153.2167
1183.3274
1206.2005
1232.7973
1253.0560
1263.1110
1273.6024
1287.8082
1297.0443
1304.0990
1318.1125
1330.8965
1377.7824
1390.9218
1395.7330
1430.4908
1438.7815
1455.3645
1463.3976
1464.7518
1466.4247
1479.2774
1487.7996
1580.1672
1608.1973
1637.7602
1657.7393
2965.2512
2969.8150
2971.1271
2971.9536
2976.5022
3040.4588
3050.1772
3061.6751
3067.9783
3074.2685
3077.4828
3080.6044
3084.3774
3091.5586
3092.5711
3100.2661
3130.9162
3205.0756
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6557
0.4635
2.7659
4.6075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1328
-84.1247
-85.4327
4.0095
8.6390
-3.1312
Report data
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