GENERAL INFO
Title:
000119058
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89286
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 26 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:
-1039.07180438
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7306
0.0832
0.0482
0.7369
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.9358
-135.5165
-132.6317
-4.7926
-1.5207
-0.1727
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1039.07176371
Eh
Zero-point correction
0.403533
Eh
Thermal correction to Energy
0.430050
Eh
Thermal correction to Enthalpy
0.430994
Eh
Thermal correction to Gibbs Free Energy
0.342508
Eh
Sum of electronic and zero-point Energies
-1038.668230
Eh
Sum of electronic and thermal Energies
-1038.641714
Eh
Sum of electronic and thermal Enthalpies
-1038.640770
Eh
Sum of electronic and thermal Free Energies
-1038.729256
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-49.2564
3.7155
19.7610
29.3556
39.9973
42.5093
48.2868
53.9290
59.7038
71.7703
84.6927
94.7743
110.0171
137.4191
146.4397
156.3270
172.0258
179.0117
197.3521
203.5710
204.9837
231.7127
246.2254
271.4103
306.2791
313.7099
344.3928
350.5971
360.4596
367.8548
385.3535
392.1404
402.2519
410.1854
412.7334
439.8660
457.5550
475.8933
499.7545
519.4930
529.3474
556.3306
583.6275
631.4228
706.6121
719.8112
744.0108
780.5775
807.9555
828.2294
831.4660
857.8289
858.7095
886.4354
907.7185
931.0476
937.2962
952.1020
975.4603
992.0909
995.6306
999.7154
1030.3388
1033.5914
1035.8018
1067.5476
1081.4396
1084.5177
1099.1175
1101.5537
1103.8645
1117.2653
1131.7757
1147.5257
1151.3982
1167.1973
1191.2025
1201.7881
1226.9179
1234.2752
1248.7986
1277.5797
1298.4038
1307.2310
1324.1849
1326.0095
1356.3710
1361.5129
1389.4086
1390.2557
1393.5971
1404.1722
1429.2656
1436.0985
1450.9220
1451.7606
1452.3484
1453.5859
1455.4428
1456.5072
1462.4289
1463.7496
1465.1552
1468.2680
1472.1766
1473.1087
1479.4760
1480.7267
1496.8161
1512.6943
1518.3222
1563.4919
1643.6149
1670.3374
1692.0564
2954.6881
2957.6579
2964.7156
2967.7128
2972.6552
2983.4970
2997.2876
3001.0212
3005.4855
3025.0796
3025.1933
3033.1726
3042.5634
3050.0506
3063.6029
3064.6377
3075.6096
3079.5185
3085.1542
3094.9249
3098.2019
3105.8866
3108.1738
3111.8251
3135.7196
3136.7197
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7155
0.1077
-0.1406
0.7371
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.2768
-135.2419
-132.5921
4.8687
0.0978
-1.1048
Report data
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