GENERAL INFO
Title:
000106234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86458
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 O 4
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:
-850.076326752
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3636
1.8143
3.4489
4.1287
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.5145
-112.2545
-117.1399
2.5973
6.9446
4.8429
JOB
|
Energies
Energy
Value
Units
SCF Done:
-850.076314529
Eh
Zero-point correction
0.401658
Eh
Thermal correction to Energy
0.425401
Eh
Thermal correction to Enthalpy
0.426345
Eh
Thermal correction to Gibbs Free Energy
0.344348
Eh
Sum of electronic and zero-point Energies
-849.674656
Eh
Sum of electronic and thermal Energies
-849.650914
Eh
Sum of electronic and thermal Enthalpies
-849.649970
Eh
Sum of electronic and thermal Free Energies
-849.731967
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9769
24.7349
28.7460
36.0875
38.1631
57.6785
76.1304
82.8637
92.1589
104.7422
121.8569
137.9865
141.0480
149.0894
163.8185
168.2887
176.7639
202.6072
225.4439
226.2447
235.7198
259.0019
275.9943
315.6428
320.1093
339.2495
342.5684
391.3348
414.7833
452.0798
470.5078
527.3910
546.4835
569.2845
668.7934
721.7539
725.1992
743.4944
778.2312
790.7795
854.6394
870.8613
875.5140
889.3167
904.7355
921.9943
931.5855
942.4065
955.8355
971.2918
993.1556
1001.4856
1005.6512
1024.1978
1026.5249
1045.1731
1073.8990
1080.0819
1083.3430
1106.5034
1107.8668
1117.4079
1132.9743
1158.1284
1171.3450
1185.9172
1202.7530
1217.6221
1220.1995
1249.9435
1257.1916
1259.0715
1264.4194
1280.9923
1284.9990
1293.9395
1294.6143
1297.4211
1298.1345
1330.3652
1337.7643
1352.9672
1356.9577
1362.0711
1367.6959
1377.0762
1383.4976
1387.6858
1410.5092
1439.4240
1454.2595
1461.7387
1462.7849
1462.8335
1466.1812
1469.6572
1471.3533
1476.0141
1478.0947
1480.1290
1484.7336
1488.9848
1493.7406
1643.4813
2938.5509
2948.4760
2950.6100
2951.0996
2953.4669
2961.2525
2967.9333
2971.1045
2973.5462
2981.7090
2983.7785
2990.1608
2994.5220
3002.5295
3013.0169
3020.3587
3025.7371
3028.4270
3037.7619
3061.1608
3061.4543
3067.7166
3069.8447
3086.6627
3097.5779
3102.2180
3567.7857
3593.0986
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3449
1.7716
-3.4783
4.1287
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.5502
-112.3171
-117.0024
-2.6221
7.0381
-4.9974
Report data
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