GENERAL INFO
Title:
000111524
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88441
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 O 2
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:
-696.124315121
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1180
1.7305
0.9142
2.8838
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.8288
-102.4580
-98.0219
-8.0988
-7.1075
-3.4526
JOB
|
Energies
Energy
Value
Units
SCF Done:
-696.124251311
Eh
Zero-point correction
0.325036
Eh
Thermal correction to Energy
0.344120
Eh
Thermal correction to Enthalpy
0.345065
Eh
Thermal correction to Gibbs Free Energy
0.274665
Eh
Sum of electronic and zero-point Energies
-695.799215
Eh
Sum of electronic and thermal Energies
-695.780131
Eh
Sum of electronic and thermal Enthalpies
-695.779187
Eh
Sum of electronic and thermal Free Energies
-695.849587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.8840
19.0667
23.0952
33.8512
51.8702
63.8945
77.5221
85.9656
104.1423
115.7767
140.6054
148.5454
172.2387
197.7456
214.9219
224.4716
248.3214
279.6434
300.1611
348.1741
367.8681
382.9987
398.5564
426.6216
462.0777
504.7736
547.1065
571.3974
700.1543
727.7582
738.9320
768.9904
778.8103
793.8078
830.0478
836.6714
887.0671
895.4139
909.3169
914.2780
953.8079
968.6410
974.1656
1011.2672
1024.5584
1031.0665
1053.3280
1066.4797
1078.8576
1105.6471
1106.9131
1110.4900
1152.2515
1198.4349
1203.1015
1212.8043
1220.3186
1229.2838
1247.8573
1267.4379
1280.7933
1281.1359
1291.5226
1293.4291
1312.5294
1317.0098
1336.2289
1349.6566
1356.7181
1359.5362
1382.6960
1390.4005
1449.8810
1451.4181
1455.5849
1463.1745
1464.6621
1468.1176
1471.7816
1476.0278
1479.0231
1484.7059
1488.9943
1594.6424
1689.5226
2268.7455
2959.7670
2963.5309
2965.3199
2967.0124
2973.5861
2974.2435
2975.1070
2982.5281
3001.0286
3021.8930
3023.5265
3025.6729
3029.3556
3051.0514
3052.9720
3065.1826
3069.9135
3072.1171
3072.2521
3076.7524
3080.2573
3103.9097
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2910
1.4940
0.9140
2.8837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.0762
-100.9286
-98.0261
-9.9797
-7.6696
-2.8106
Report data
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