GENERAL INFO
Title:
000112221
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88144
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18
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:
-391.258432936
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0197
-0.1341
0.0197
0.1370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.6533
-66.4535
-61.0493
0.5798
0.0383
-0.4690
JOB
|
Energies
Energy
Value
Units
SCF Done:
-391.258412263
Eh
Zero-point correction
0.250461
Eh
Thermal correction to Energy
0.263608
Eh
Thermal correction to Enthalpy
0.264552
Eh
Thermal correction to Gibbs Free Energy
0.209134
Eh
Sum of electronic and zero-point Energies
-391.007952
Eh
Sum of electronic and thermal Energies
-390.994804
Eh
Sum of electronic and thermal Enthalpies
-390.993860
Eh
Sum of electronic and thermal Free Energies
-391.049279
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7375
38.1260
68.0414
83.1833
106.6271
131.7327
161.3154
197.0800
214.1151
245.0589
272.9039
319.6218
347.9147
408.2643
439.6401
484.5057
504.1286
752.7554
768.8479
793.5937
795.4162
855.3414
880.8575
890.2977
925.7906
962.2560
975.9261
977.1692
1006.9230
1036.7377
1060.9283
1070.2792
1079.5957
1087.0015
1117.9565
1160.0408
1182.4231
1215.2912
1238.7089
1249.3219
1260.6646
1281.2735
1285.9941
1295.7761
1304.4860
1329.8237
1337.5643
1346.2731
1385.9692
1388.0320
1451.3717
1456.9647
1465.3503
1468.5654
1474.6456
1476.6560
1484.7921
1486.7334
1680.6824
1688.0755
2937.7287
2954.8861
2964.5149
2972.0350
2976.1281
2976.8781
3015.1995
3024.3701
3027.8462
3029.7679
3062.3801
3064.6449
3069.1255
3071.3203
3074.0569
3079.1914
3080.1507
3083.1515
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0165
0.1346
0.0210
0.1372
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.6320
-66.5091
-61.0417
0.4813
-0.0177
0.4221
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