GENERAL INFO
Title:
000111383
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88503
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:
-661.485702085
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1438
1.9852
-0.0137
4.5948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.6591
-98.7353
-99.6715
-7.4327
0.7744
-0.2796
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.485642431
Eh
Zero-point correction
0.374379
Eh
Thermal correction to Energy
0.393155
Eh
Thermal correction to Enthalpy
0.394099
Eh
Thermal correction to Gibbs Free Energy
0.329877
Eh
Sum of electronic and zero-point Energies
-661.111263
Eh
Sum of electronic and thermal Energies
-661.092487
Eh
Sum of electronic and thermal Enthalpies
-661.091543
Eh
Sum of electronic and thermal Free Energies
-661.155766
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.9147
57.7932
84.4483
117.0937
124.0235
131.4977
152.6620
168.1763
190.1575
206.8993
221.7346
241.6622
247.0033
265.7481
285.2475
296.0715
298.3167
318.0076
336.8750
345.0209
353.6328
358.5010
366.5525
389.4528
404.2817
429.7632
457.1773
497.5930
521.3476
594.9214
604.6374
652.5474
700.0725
717.2943
747.9631
780.5339
821.3296
828.1337
866.3829
900.5281
921.5284
928.8868
937.9953
951.7319
963.1043
1004.6578
1006.5219
1024.3267
1033.4496
1049.4548
1050.4294
1065.3908
1086.5925
1093.3733
1113.6282
1119.5929
1140.7943
1155.9232
1179.5580
1184.5276
1225.8810
1252.2425
1261.5138
1290.2218
1302.6411
1307.2972
1310.6656
1330.5362
1341.4293
1350.2550
1379.1662
1383.5479
1386.9509
1390.1637
1392.6307
1402.2398
1441.6677
1459.2148
1461.9409
1462.9129
1471.7097
1473.2861
1477.6003
1480.7170
1483.2704
1487.2898
1489.2441
1494.3308
1495.9607
1501.0422
1504.0317
1507.5588
1567.9503
1589.2099
2973.9307
2975.6925
2977.7059
2978.8493
2984.0076
2984.6416
2989.3044
2989.5694
3006.7781
3007.7049
3037.8964
3043.2880
3051.8498
3057.7801
3062.1348
3064.4733
3066.9821
3069.0495
3069.2762
3078.8795
3081.7317
3083.9593
3092.0807
3096.2526
3100.2351
3120.6858
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8191
2.5542
-0.0672
4.5950
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.7847
-101.3564
-99.7442
-9.7617
1.0889
0.2343
Report data
This HTML file