GENERAL INFO
Title:
000065408
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38532
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28 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:
-852.001150836
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4339
-0.4690
-3.0246
3.3800
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.2057
-123.3418
-116.6558
-4.0685
-18.4348
1.6903
JOB
|
Energies
Energy
Value
Units
SCF Done:
-852.001067860
Eh
Zero-point correction
0.419316
Eh
Thermal correction to Energy
0.441165
Eh
Thermal correction to Enthalpy
0.442109
Eh
Thermal correction to Gibbs Free Energy
0.366605
Eh
Sum of electronic and zero-point Energies
-851.581752
Eh
Sum of electronic and thermal Energies
-851.559903
Eh
Sum of electronic and thermal Enthalpies
-851.558959
Eh
Sum of electronic and thermal Free Energies
-851.634463
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1282
24.5285
26.8789
51.6853
64.1555
68.7326
72.3853
122.9475
132.5243
146.0449
176.3873
182.7657
193.7219
202.4889
223.7448
225.8693
232.0017
249.2315
300.9170
304.8006
336.0245
358.5964
373.5311
383.2216
412.4485
414.0257
423.3760
442.9652
464.6439
473.3375
508.0800
532.2047
563.0483
596.6140
631.6558
733.9960
745.2983
764.9674
803.2930
811.9766
821.8576
837.0189
861.2888
863.8749
871.8859
899.5328
913.2750
914.5115
930.3553
936.0638
941.7615
953.3459
962.4961
981.9068
1003.0842
1016.6714
1027.0811
1032.3033
1036.2678
1068.7514
1082.6998
1097.7982
1101.8685
1104.9401
1110.0388
1144.3831
1152.0949
1167.4045
1169.1440
1176.4308
1181.6773
1205.0231
1221.1898
1224.9126
1237.0576
1253.3594
1265.1395
1267.5721
1289.3507
1294.3559
1299.2967
1307.1930
1315.2951
1319.3691
1325.1713
1326.3848
1333.4315
1342.7638
1355.6889
1369.0798
1376.7883
1384.4779
1386.4489
1392.1917
1393.1730
1417.2961
1453.6507
1454.4912
1458.7083
1464.9152
1465.6876
1466.9300
1473.1176
1477.6031
1478.9672
1481.4881
1494.9238
1498.8979
1582.4723
1621.2335
2920.7140
2925.4070
2936.2337
2946.4618
2948.2839
2950.3589
2955.6049
2957.1557
2966.6073
2968.4058
2969.0192
2972.3912
2987.4578
3017.6737
3035.3981
3041.9158
3056.2238
3057.5803
3063.9885
3076.5363
3078.6538
3081.4265
3091.1200
3120.3600
3123.5920
3155.1406
3164.4259
3559.2661
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4154
-0.2271
-3.0608
3.3799
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.1304
-123.4717
-116.8248
-2.6702
-18.9134
1.3400
Report data
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