GENERAL INFO
Title:
000292566
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181043
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C18H38O
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:
-782.848596813
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1852
-1.7736
0.4098
1.8297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9590
-128.9748
-122.6854
15.1661
-3.9269
0.6778
JOB
|
Energies
Energy
Value
Units
SCF Done:
-782.848626020
Eh
Zero-point correction
0.523280
Eh
Thermal correction to Energy
0.549625
Eh
Thermal correction to Enthalpy
0.550569
Eh
Thermal correction to Gibbs Free Energy
0.462993
Eh
Sum of electronic and zero-point Energies
-782.325346
Eh
Sum of electronic and thermal Energies
-782.299002
Eh
Sum of electronic and thermal Enthalpies
-782.298057
Eh
Sum of electronic and thermal Free Energies
-782.385634
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.7321
15.7126
30.5440
42.7245
44.8356
55.1464
63.4082
79.6032
85.4827
89.4522
104.6644
113.9673
117.0987
127.7228
139.4193
145.5026
148.8176
158.5614
163.1630
202.0573
215.3616
225.3179
235.5730
252.2125
268.3142
294.7199
323.2150
324.4101
344.6244
361.6319
415.1406
429.2098
436.6686
472.2265
481.7694
507.1627
516.3568
721.9167
722.0578
723.7582
727.9131
735.9230
741.1927
751.0154
773.9573
804.1698
842.5209
864.9768
882.2828
886.9260
904.8643
926.6489
957.0501
962.6302
975.9273
982.1233
985.8863
1004.7202
1010.0380
1013.5335
1035.5497
1036.6419
1043.8360
1058.4126
1067.5201
1072.4242
1077.4369
1079.4737
1082.1542
1082.5042
1086.2057
1111.8560
1124.6326
1168.9318
1180.1260
1191.2615
1199.1134
1207.7914
1221.4149
1226.0856
1242.7096
1245.3163
1262.7398
1263.9507
1278.3972
1279.0026
1283.0848
1283.5868
1289.0378
1292.1462
1296.0327
1300.3917
1300.8495
1302.3007
1307.0856
1319.8141
1328.8147
1338.9168
1348.9330
1353.4953
1354.6673
1356.3622
1357.4307
1359.3650
1372.7815
1388.2564
1390.4411
1454.0794
1457.2671
1459.9881
1460.2941
1461.7784
1462.4654
1463.8853
1464.7331
1464.8242
1467.5179
1471.1607
1474.8909
1476.0534
1478.0676
1480.7486
1482.3307
1483.9836
1486.8752
1489.1200
1490.4687
2949.0960
2949.2657
2950.1256
2950.3427
2951.4516
2951.8703
2953.2523
2955.5765
2958.5996
2961.9677
2965.0633
2967.0459
2969.2312
2970.5317
2971.6702
2975.4672
2981.2454
2982.0713
2983.3649
2985.5850
2988.8405
2993.1996
2998.3053
3004.7025
3011.4335
3018.7274
3025.8648
3032.7294
3039.0562
3044.1307
3049.3019
3060.0347
3066.7245
3068.2777
3070.3005
3085.7283
3090.0805
3537.8153
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1887
1.7865
0.3475
1.8297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.8966
-129.1053
-122.6407
15.2936
3.3978
-0.4528
Report data
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