GENERAL INFO
Title:
000108668
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85836
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 N 1 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:
-1095.39187351
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9420
-0.6087
-0.2724
3.0166
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.7144
-144.7634
-144.3338
1.1435
0.9995
4.1091
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.39183798
Eh
Zero-point correction
0.433666
Eh
Thermal correction to Energy
0.459386
Eh
Thermal correction to Enthalpy
0.460330
Eh
Thermal correction to Gibbs Free Energy
0.373204
Eh
Sum of electronic and zero-point Energies
-1094.958172
Eh
Sum of electronic and thermal Energies
-1094.932452
Eh
Sum of electronic and thermal Enthalpies
-1094.931507
Eh
Sum of electronic and thermal Free Energies
-1095.018634
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.6893
17.0765
22.1179
22.9698
32.3775
42.4402
56.3106
61.3775
80.5061
87.7938
110.0937
115.0041
162.3166
174.3467
180.6856
213.2429
225.5138
232.8697
247.7108
250.8565
275.6048
276.2977
286.4017
294.1879
317.4719
336.6099
356.6663
395.8758
402.4006
404.6080
407.2055
422.3098
475.3092
485.4755
508.3605
531.4472
557.2073
599.7078
615.0780
616.3489
659.5878
694.3273
702.4466
709.1842
734.8614
742.5617
752.6236
758.9024
773.0377
790.1649
803.1575
841.6646
852.3653
862.3593
872.3720
895.9273
904.0977
919.6469
938.2578
950.2643
978.4537
980.3873
986.9922
989.3487
991.1641
997.9910
999.6023
1015.1020
1021.9092
1030.2757
1031.2716
1043.5435
1066.1094
1076.3433
1081.5718
1090.3768
1092.1043
1097.6053
1119.5113
1137.6312
1152.3291
1163.7305
1169.5508
1171.7835
1175.9786
1192.0067
1195.8783
1202.2614
1220.6804
1239.5203
1275.9011
1296.7296
1310.8916
1319.3666
1320.1317
1331.1910
1335.3505
1342.0003
1359.3067
1370.6012
1378.4727
1379.3499
1383.0097
1387.0805
1388.4178
1431.6167
1435.3717
1451.2628
1459.8914
1469.4503
1469.9011
1474.3753
1476.1791
1479.9091
1480.2888
1483.4892
1488.4185
1499.2052
1589.6684
1593.3996
1605.8054
1610.5589
1640.5524
2856.5973
2883.3722
2978.3861
2984.7062
2990.7793
3001.2420
3008.0760
3009.8977
3020.4862
3041.3757
3061.3981
3073.2543
3077.7468
3080.1274
3081.2318
3089.2758
3122.7828
3123.3474
3133.1199
3135.4523
3145.9248
3152.8825
3158.5929
3168.3480
3170.9803
3183.5817
3529.4622
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8500
0.9934
-0.0755
3.0191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.1499
-142.3526
-146.6895
0.7780
-0.0938
-3.5186
Report data
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