GENERAL INFO
Title:
000106674
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86429
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-700.752353876
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0879
-1.1779
1.3357
2.0869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.3645
-106.9068
-107.3176
-7.3048
7.6304
-0.0246
JOB
|
Energies
Energy
Value
Units
SCF Done:
-700.752321085
Eh
Zero-point correction
0.407206
Eh
Thermal correction to Energy
0.424518
Eh
Thermal correction to Enthalpy
0.425462
Eh
Thermal correction to Gibbs Free Energy
0.364272
Eh
Sum of electronic and zero-point Energies
-700.345115
Eh
Sum of electronic and thermal Energies
-700.327803
Eh
Sum of electronic and thermal Enthalpies
-700.326859
Eh
Sum of electronic and thermal Free Energies
-700.388050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
44.5818
65.3844
96.4690
109.0411
158.9883
176.9353
201.0562
210.4784
217.3458
221.2212
242.2555
249.8589
291.7365
300.7836
303.2426
318.5376
346.0451
358.9012
388.3508
401.7752
417.6130
444.4120
458.4258
468.4404
491.6306
513.3247
558.4100
575.7768
611.9069
638.6444
729.0098
773.2554
784.0013
789.1177
824.5685
832.0456
877.4852
882.3336
901.7781
913.1771
930.1445
936.4467
937.9615
944.0887
947.8421
962.8121
984.1458
995.0223
1010.3157
1021.1088
1033.8628
1042.8751
1055.4855
1072.6914
1083.2982
1096.1061
1098.6687
1104.7910
1127.0680
1149.5972
1152.0511
1161.5889
1178.4684
1197.1988
1206.1659
1219.0128
1221.1254
1235.6861
1238.0032
1243.0520
1253.5874
1260.7083
1265.7523
1274.9020
1292.9703
1297.0482
1305.5610
1307.7892
1312.2991
1322.3657
1331.6684
1340.8695
1345.0120
1362.8672
1378.5401
1391.4912
1398.6636
1401.9233
1458.6188
1459.3294
1459.8422
1464.6769
1468.5527
1473.3911
1476.0292
1478.1999
1480.6174
1487.7355
1494.3237
1499.6401
1500.8933
2916.3374
2933.7875
2950.6379
2957.7544
2963.2916
2969.1075
2972.8197
2973.7010
2978.0551
2986.4575
2987.8866
2994.8579
3008.2981
3023.4966
3036.1726
3037.4486
3041.9435
3046.4332
3048.8592
3049.6689
3053.9903
3055.3330
3056.5811
3067.8045
3081.3990
3088.3449
3092.5244
3549.0940
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0774
-1.3732
-1.1441
2.0869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.1808
-107.1371
-107.1825
8.3584
6.4238
-0.0342
Report data
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