GENERAL INFO
Title:
000106965
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86254
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 36 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:
-856.805491930
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7109
-0.5823
-1.6428
1.8823
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.7037
-128.9568
-134.3810
-0.3286
0.2745
-4.2089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-856.805391469
Eh
Zero-point correction
0.505028
Eh
Thermal correction to Energy
0.530671
Eh
Thermal correction to Enthalpy
0.531615
Eh
Thermal correction to Gibbs Free Energy
0.445915
Eh
Sum of electronic and zero-point Energies
-856.300364
Eh
Sum of electronic and thermal Energies
-856.274721
Eh
Sum of electronic and thermal Enthalpies
-856.273777
Eh
Sum of electronic and thermal Free Energies
-856.359476
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.3537
10.3436
24.1985
26.1939
28.3903
45.4163
50.7554
69.7937
84.2130
91.0904
95.8382
104.5909
119.6375
153.7925
161.7739
186.2869
186.9265
193.9424
197.7586
221.1042
238.8361
244.5596
265.6860
274.9489
281.4699
284.0728
302.0309
306.9306
331.7177
356.2065
380.8792
398.3282
408.0793
423.7239
454.8342
471.9159
505.6547
551.5830
585.1511
673.7952
711.0230
731.0277
737.3294
759.6108
781.7632
804.6789
826.7273
833.1783
857.9939
870.7763
888.3877
894.3241
909.1273
923.2706
925.8852
929.1288
938.4639
946.4903
965.0043
988.8609
995.3929
1009.4044
1011.7044
1024.0773
1031.8282
1038.5122
1053.5349
1076.9076
1089.9191
1103.9215
1110.6428
1112.7122
1119.5623
1136.0799
1149.9282
1153.5501
1201.3843
1205.2592
1212.1421
1212.6395
1232.2895
1244.1742
1245.2106
1268.1878
1269.4537
1275.6587
1282.7756
1286.4940
1288.7236
1293.3773
1299.6203
1312.2771
1316.8972
1337.9333
1345.1239
1347.6512
1356.0712
1360.5193
1363.5949
1372.8798
1374.1972
1381.4689
1385.2525
1388.8190
1400.1574
1440.5857
1455.3146
1457.6413
1459.4005
1463.1301
1465.1361
1465.3137
1468.5667
1468.7252
1471.7705
1475.0879
1475.7913
1477.8890
1482.1442
1483.7517
1485.0261
1485.3908
1488.3267
1490.3734
1496.7206
1638.3451
2951.5088
2952.3388
2954.2292
2961.7874
2962.7727
2964.6470
2969.2822
2969.8730
2970.5409
2971.3835
2972.0987
2974.9112
2980.0575
2989.7756
2991.5297
2995.4280
2998.8345
3007.7382
3009.9897
3010.9049
3026.7689
3030.6862
3035.9413
3039.1845
3057.6814
3059.1813
3060.1362
3061.1885
3063.4057
3064.2539
3066.5385
3068.1356
3069.1781
3070.4005
3078.0742
3083.2354
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6831
0.8235
-1.5482
1.8820
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.7431
-130.1959
-133.0284
-0.5981
-0.1159
4.7529
Report data
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