GENERAL INFO
Title:
000111376
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88509
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:
-661.481484139
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5141
0.2860
1.4232
1.5400
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.9388
-100.7169
-100.8174
0.1660
-1.8893
0.4487
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.481438165
Eh
Zero-point correction
0.376194
Eh
Thermal correction to Energy
0.393639
Eh
Thermal correction to Enthalpy
0.394583
Eh
Thermal correction to Gibbs Free Energy
0.332613
Eh
Sum of electronic and zero-point Energies
-661.105244
Eh
Sum of electronic and thermal Energies
-661.087800
Eh
Sum of electronic and thermal Enthalpies
-661.086855
Eh
Sum of electronic and thermal Free Energies
-661.148825
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.2117
48.6294
90.3324
104.3715
112.7147
147.1139
182.6184
196.8614
206.5256
221.6227
230.2540
236.5602
274.4864
289.7184
308.3279
325.7787
340.5569
352.6249
367.2851
386.2999
401.8936
426.9193
447.8553
457.3009
484.0322
529.0315
585.1534
630.4330
685.3107
695.5974
713.8945
758.8622
789.0140
815.3745
819.9242
832.4645
874.2199
893.1617
900.6431
922.0468
927.8495
933.8405
937.0434
947.6108
968.5708
984.0017
990.0816
993.4779
1019.3432
1045.4956
1067.7270
1084.7926
1102.9256
1104.9389
1118.2625
1124.0747
1136.9630
1147.3230
1167.8612
1180.9134
1212.7592
1238.4850
1249.7593
1251.7857
1255.0054
1280.3095
1288.3130
1294.8616
1304.3607
1312.0255
1331.1017
1337.4458
1348.4980
1360.3906
1364.4338
1370.8907
1379.2220
1391.8672
1392.1486
1434.4723
1452.4298
1457.6235
1460.3469
1463.4668
1466.0463
1467.4915
1471.7044
1475.2790
1480.8399
1481.2782
1493.3951
1496.0210
1505.8023
1664.3548
2938.5703
2964.7363
2967.0343
2968.9196
2974.9701
2977.8422
2981.5384
2985.8622
2989.1046
2990.3301
2992.3113
3002.7373
3032.2837
3038.8527
3054.6000
3059.0152
3060.8560
3064.7708
3068.8384
3075.6119
3077.1815
3078.4182
3083.1063
3087.7127
3097.2417
3177.4514
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4857
-0.1525
1.4531
1.5397
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.0727
-100.8044
-100.7562
0.3961
1.8530
-0.3771
Report data
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