GENERAL INFO
Title:
000118145
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90357
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-661.470483155
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8269
-1.3043
-0.6036
2.3245
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.4417
-96.7720
-100.9365
0.9824
0.7839
1.8218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.470445385
Eh
Zero-point correction
0.376707
Eh
Thermal correction to Energy
0.394288
Eh
Thermal correction to Enthalpy
0.395233
Eh
Thermal correction to Gibbs Free Energy
0.331123
Eh
Sum of electronic and zero-point Energies
-661.093738
Eh
Sum of electronic and thermal Energies
-661.076157
Eh
Sum of electronic and thermal Enthalpies
-661.075213
Eh
Sum of electronic and thermal Free Energies
-661.139323
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6137
34.4719
59.7801
79.0449
107.2455
117.4414
134.3897
149.1658
180.8719
212.8870
224.7493
232.7066
252.3805
274.7996
302.0333
309.2554
316.5994
358.2800
386.2428
414.4548
430.8236
447.7335
478.3896
508.4948
540.3852
648.5041
672.5440
697.3112
731.6499
742.9516
769.0829
807.3474
814.0659
829.7092
851.9856
879.5817
888.5848
901.3163
915.7717
923.3305
927.0763
932.5785
956.1182
958.9281
971.1256
973.6284
976.4218
1017.5545
1032.0984
1040.3851
1051.6251
1060.3779
1081.4984
1088.9672
1100.5776
1126.8898
1132.2571
1160.0902
1164.1909
1174.6834
1185.5170
1200.9143
1215.7579
1225.5922
1232.3440
1249.9290
1264.2461
1268.2070
1276.0742
1281.8644
1289.6092
1295.7613
1301.9854
1317.8956
1323.4901
1342.3200
1345.6658
1356.5628
1369.8382
1386.3028
1388.2269
1430.7151
1455.6406
1456.9422
1465.5070
1467.8146
1472.3222
1476.0740
1479.3591
1480.7700
1485.4657
1490.2803
1501.6812
1676.5262
2927.9022
2942.8754
2948.6937
2964.0109
2973.3967
2974.3242
2979.3889
2995.8459
2996.7602
3011.8153
3012.2248
3014.2189
3044.3856
3055.4736
3057.6914
3059.7616
3068.6917
3069.4150
3070.3731
3078.1793
3081.1871
3082.7620
3084.1222
3089.0469
3178.0509
3554.5192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8088
1.3223
-0.6195
2.3246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.8939
-96.9168
-100.8426
1.2328
-0.5719
-1.9062
Report data
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