GENERAL INFO
Title:
000124503
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90862
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 26 N 4 O 3
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:
-1144.65136197
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.9269
-0.6573
-2.2146
7.3020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.2029
-140.5065
-152.4644
-8.0471
-14.4565
-10.9430
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1144.65136864
Eh
Zero-point correction
0.419357
Eh
Thermal correction to Energy
0.445406
Eh
Thermal correction to Enthalpy
0.446350
Eh
Thermal correction to Gibbs Free Energy
0.357827
Eh
Sum of electronic and zero-point Energies
-1144.232012
Eh
Sum of electronic and thermal Energies
-1144.205963
Eh
Sum of electronic and thermal Enthalpies
-1144.205018
Eh
Sum of electronic and thermal Free Energies
-1144.293542
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.2574
12.9227
18.5270
22.7653
26.5636
33.2827
47.7471
60.9893
65.6691
72.3957
86.6289
102.6524
109.3124
113.5106
136.5967
144.3163
156.6393
178.7320
180.3329
199.3199
223.0481
243.8600
279.4065
280.8036
307.2713
322.8032
332.6518
343.6834
367.5631
390.5276
399.9863
405.5814
458.8192
467.6096
513.6909
538.5998
553.6124
586.6200
612.1716
634.2477
642.4720
662.2259
700.2430
719.7678
721.8987
726.6996
736.9205
744.3249
769.0060
775.1605
789.9919
805.1878
842.4444
861.4157
874.1282
893.1260
906.0988
916.8931
935.3660
950.1077
963.4601
972.9027
997.4944
1009.7648
1017.9936
1019.8127
1032.6242
1050.5938
1063.8006
1065.7304
1079.5845
1091.0020
1097.4178
1099.2633
1102.2800
1108.8784
1144.3007
1150.4414
1177.9703
1196.1722
1203.6495
1220.4316
1222.9027
1244.2898
1247.7399
1269.2039
1273.6564
1277.6692
1278.5787
1285.2826
1288.1227
1291.4830
1294.4607
1302.4821
1315.5338
1340.7931
1346.5118
1359.1985
1363.9938
1377.1194
1389.3297
1401.3326
1409.7157
1412.6327
1449.3588
1451.0634
1463.4530
1465.5041
1468.3067
1469.3473
1471.7231
1473.6572
1475.9751
1478.8276
1480.6290
1486.0591
1491.8134
1496.8266
1568.2979
1599.1033
1609.5127
2930.3973
2950.9782
2955.2302
2961.5765
2972.9454
2980.6836
2981.9840
2982.6305
2991.9095
2994.0006
3000.4354
3009.9333
3017.9354
3032.6430
3042.4483
3061.2991
3061.5043
3069.0553
3073.2620
3074.3846
3076.2866
3121.5440
3158.2773
3179.9576
3525.9724
3607.1542
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.8343
1.0467
2.3489
7.3021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.6429
-138.0428
-153.0344
2.5560
16.2394
-8.3518
Report data
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