GENERAL INFO
Title:
000112324
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88104
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 33 N 3 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:
-1169.34322758
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8733
-2.0354
-2.0062
4.0526
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.7991
-166.9930
-154.2796
15.3574
0.1842
-0.9298
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1169.34325649
Eh
Zero-point correction
0.497503
Eh
Thermal correction to Energy
0.527155
Eh
Thermal correction to Enthalpy
0.528099
Eh
Thermal correction to Gibbs Free Energy
0.429541
Eh
Sum of electronic and zero-point Energies
-1168.845753
Eh
Sum of electronic and thermal Energies
-1168.816101
Eh
Sum of electronic and thermal Enthalpies
-1168.815157
Eh
Sum of electronic and thermal Free Energies
-1168.913716
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0527
20.1086
21.1397
23.5799
28.9620
34.3614
35.9804
42.5351
56.3652
61.1686
65.4531
71.1812
73.7727
88.6501
97.1687
111.0203
125.6187
132.8113
150.1928
153.3129
157.7147
188.3809
219.2187
226.9451
234.6017
247.3987
276.7809
284.6297
309.9933
334.1003
350.4748
384.3445
386.9830
410.2186
435.1858
473.0599
483.6113
489.5428
518.9993
528.0392
581.4638
599.3401
614.9162
651.4839
656.9849
668.3740
716.3389
730.4077
748.3025
755.9636
770.6196
771.8914
780.2298
784.2714
827.3947
831.0732
835.8547
878.4974
883.9012
892.8721
899.5197
913.3294
941.9455
952.0799
986.8111
1001.8327
1004.6647
1015.9017
1022.1814
1028.1631
1042.7149
1047.5388
1055.7730
1076.1647
1079.3596
1081.8194
1082.8669
1086.0187
1095.7142
1106.4689
1114.8639
1128.7669
1151.7290
1163.0252
1182.1530
1190.7699
1206.6568
1212.3144
1215.3398
1227.1772
1238.2034
1243.9353
1247.6331
1257.1425
1263.9297
1270.6126
1279.4590
1280.0132
1288.2580
1290.4796
1291.9200
1297.8058
1302.0713
1310.6862
1316.9157
1328.2183
1331.8258
1335.7650
1343.2365
1356.1071
1357.2053
1374.9898
1385.0392
1386.1465
1392.9141
1412.2991
1440.8526
1444.6413
1454.5130
1460.3649
1463.5132
1467.9626
1469.3309
1473.9976
1475.8089
1476.5073
1477.0108
1478.3960
1480.4721
1482.2177
1491.2048
1497.7990
1585.5450
1657.1683
1664.0462
2886.1230
2892.3262
2902.3708
2936.7305
2948.0809
2953.7707
2961.8410
2968.0892
2971.3662
2972.0236
2986.9871
2990.5664
2992.5067
2997.9217
3000.1468
3002.3842
3004.6484
3019.8063
3025.4504
3032.6505
3032.7360
3039.1447
3051.8699
3054.0144
3057.7950
3060.9561
3066.6956
3066.7103
3072.0582
3074.7803
3077.7613
3507.5544
3509.0343
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8137
-2.1786
1.9392
4.0526
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.2629
-168.5066
-154.4195
-14.6108
0.0630
0.7555
Report data
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