GENERAL INFO
Title:
000058864
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38087
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:
-1095.39717212
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3114
-0.2614
-2.5977
4.2169
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.1335
-149.7916
-147.5430
7.0787
4.4879
-6.0827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.39707294
Eh
Zero-point correction
0.433554
Eh
Thermal correction to Energy
0.459361
Eh
Thermal correction to Enthalpy
0.460305
Eh
Thermal correction to Gibbs Free Energy
0.372714
Eh
Sum of electronic and zero-point Energies
-1094.963519
Eh
Sum of electronic and thermal Energies
-1094.937712
Eh
Sum of electronic and thermal Enthalpies
-1094.936768
Eh
Sum of electronic and thermal Free Energies
-1095.024359
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.7896
13.0641
20.6679
32.9075
33.9103
44.0371
53.8469
58.1579
72.1371
76.9412
97.8422
110.5303
129.1034
146.5430
174.8080
196.5628
213.0197
221.3381
230.3278
260.5160
268.6411
281.9263
290.0372
308.3464
349.1107
359.6779
380.0956
403.5763
404.0829
404.4956
431.9819
459.5914
481.0102
486.4143
500.5812
524.6958
557.4746
577.7507
616.4212
617.8471
676.7795
694.4923
701.9862
709.6878
728.5523
753.8603
765.9366
772.1433
782.1824
787.2971
804.0791
821.9174
849.2968
859.8822
869.8542
877.7451
898.3335
913.9512
929.5446
969.5716
972.1517
977.6644
984.0846
988.6789
989.9297
992.6988
997.0144
1004.3053
1028.0138
1028.5126
1039.8560
1042.7487
1063.8547
1068.5471
1080.8917
1085.2323
1091.0984
1092.9605
1116.7930
1155.2134
1158.3376
1170.7941
1171.5140
1176.9567
1187.9976
1189.8882
1203.6769
1217.0697
1232.9948
1245.1314
1272.3357
1289.7342
1303.2776
1311.3009
1318.1370
1331.6693
1334.0305
1342.2168
1348.7245
1369.2491
1376.8364
1381.4165
1383.5002
1384.5236
1389.6481
1433.9926
1440.8328
1456.7799
1458.9536
1464.1935
1467.1499
1474.0703
1476.1938
1477.6252
1481.5226
1484.3101
1488.2195
1496.9464
1591.2017
1593.1986
1598.0679
1610.5665
1614.7293
2865.3777
2914.3472
2977.9647
2986.3445
2995.0386
3008.2777
3013.0263
3026.7116
3039.7367
3045.3109
3074.2777
3077.4530
3078.6944
3082.0142
3091.3342
3103.2626
3116.6178
3121.2500
3124.4709
3132.1555
3138.0321
3145.8010
3152.4857
3158.3871
3164.7463
3173.5339
3434.0073
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3811
0.7382
2.4084
4.2163
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.5530
-144.6752
-152.6972
-4.7644
6.0309
5.0809
Report data
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