GENERAL INFO
Title:
000107026
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86226
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 28 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:
-738.819933774
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5813
-1.0654
-2.6424
2.9077
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0575
-113.3686
-114.9958
-2.2434
-8.3690
-5.4425
JOB
|
Energies
Energy
Value
Units
SCF Done:
-738.819753608
Eh
Zero-point correction
0.411293
Eh
Thermal correction to Energy
0.429886
Eh
Thermal correction to Enthalpy
0.430831
Eh
Thermal correction to Gibbs Free Energy
0.366289
Eh
Sum of electronic and zero-point Energies
-738.408461
Eh
Sum of electronic and thermal Energies
-738.389867
Eh
Sum of electronic and thermal Enthalpies
-738.388923
Eh
Sum of electronic and thermal Free Energies
-738.453464
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6230
44.2448
77.3512
113.9822
129.4301
150.5955
175.3021
201.2715
202.9683
209.1656
211.9723
230.8300
246.6774
263.2933
278.1192
293.5735
312.3242
331.4772
349.4516
379.0347
384.4601
408.9721
429.4181
434.9438
459.7884
490.5830
513.3339
541.3846
561.7965
573.6869
587.7720
599.9795
702.7231
765.6840
783.9762
802.2565
821.1375
833.2170
872.3873
895.0083
896.6660
903.7690
914.5738
929.7379
932.3752
945.8701
960.4616
968.1485
982.1377
991.8044
995.9199
1020.9787
1035.1092
1038.9906
1051.4680
1068.1517
1074.8504
1089.0609
1095.1329
1127.2918
1134.5868
1151.0584
1159.2112
1168.5523
1178.3333
1192.0476
1213.5877
1220.1113
1239.3163
1246.6446
1255.0909
1259.9274
1280.0355
1283.0523
1291.5648
1297.3394
1299.7964
1310.1250
1315.5981
1325.5989
1330.8128
1337.7601
1342.0307
1354.5844
1360.4592
1379.0265
1384.3934
1396.0181
1440.6420
1450.8789
1458.7389
1459.5292
1461.4664
1466.4357
1468.9414
1473.5890
1474.0542
1476.1468
1477.0919
1478.3568
1485.2363
1494.4065
1496.7836
1625.7224
2957.2237
2958.4938
2962.2272
2964.3560
2967.3286
2969.6716
2972.8017
2975.4841
2976.6087
2980.7417
2985.3946
2990.6090
2996.3829
3012.2241
3015.6527
3017.2005
3027.6713
3038.6635
3044.4358
3048.0989
3053.0005
3055.9387
3059.0453
3059.4757
3063.9122
3075.3557
3082.9389
3117.3493
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6195
0.9132
-2.6904
2.9079
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0671
-112.6426
-115.7911
-1.8267
8.8954
4.5880
Report data
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