GENERAL INFO
Title:
000107191
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85442
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-699.560099355
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1590
-2.6524
-1.5233
3.7439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.7273
-109.6330
-105.0034
-12.9856
-6.6437
-3.1585
JOB
|
Energies
Energy
Value
Units
SCF Done:
-699.560104579
Eh
Zero-point correction
0.384589
Eh
Thermal correction to Energy
0.401370
Eh
Thermal correction to Enthalpy
0.402314
Eh
Thermal correction to Gibbs Free Energy
0.341127
Eh
Sum of electronic and zero-point Energies
-699.175515
Eh
Sum of electronic and thermal Energies
-699.158735
Eh
Sum of electronic and thermal Enthalpies
-699.157791
Eh
Sum of electronic and thermal Free Energies
-699.218977
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.6247
43.4738
76.2693
98.9494
105.5572
168.1783
182.9143
205.7352
226.6855
237.5019
253.8603
260.1150
298.4234
304.3120
337.9963
343.7567
381.8072
387.7042
403.5695
433.6549
447.8302
474.0745
480.8947
495.3863
524.2874
565.6136
649.7719
689.0179
722.2844
735.4281
754.0005
802.6994
809.7607
849.3746
855.9138
867.9494
890.5856
903.8043
909.9133
929.9283
934.3906
946.2651
958.5059
962.8434
974.1502
977.8972
996.7725
1019.3657
1043.0332
1047.6362
1056.2306
1066.8086
1072.3093
1091.7561
1094.6182
1106.8761
1114.1781
1144.5657
1152.7193
1181.6157
1185.6592
1194.9158
1206.7163
1214.9588
1218.0984
1229.4042
1242.6332
1255.5118
1263.6784
1269.9996
1274.6821
1284.0549
1296.9631
1300.6742
1301.7356
1306.4650
1313.4209
1338.2467
1339.2340
1340.9728
1354.9052
1375.3871
1388.3661
1398.8283
1437.7120
1446.9829
1460.6572
1462.2736
1465.0280
1471.5535
1473.8708
1476.1182
1483.5523
1487.9520
1493.9691
1503.1327
1632.8656
2938.7406
2950.9384
2956.6575
2968.4912
2968.7860
2972.2945
2972.7831
2976.6492
2982.0042
2983.5482
3004.8875
3010.0476
3031.2430
3034.9540
3044.3118
3046.1947
3054.3659
3058.6902
3059.9024
3064.9420
3068.4872
3070.9459
3073.5344
3075.0265
3078.5255
3084.9880
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0991
2.5577
1.7519
3.7439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.3533
-109.5021
-105.7162
12.6340
7.7888
-3.7658
Report data
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