GENERAL INFO
Title:
000055717
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36971
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 N 2 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:
-1111.38734176
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0944
0.4531
3.6847
3.7136
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.2201
-149.9833
-152.6060
-9.5623
-31.4052
-0.1161
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.38725104
Eh
Zero-point correction
0.422127
Eh
Thermal correction to Energy
0.447169
Eh
Thermal correction to Enthalpy
0.448113
Eh
Thermal correction to Gibbs Free Energy
0.359047
Eh
Sum of electronic and zero-point Energies
-1110.965124
Eh
Sum of electronic and thermal Energies
-1110.940082
Eh
Sum of electronic and thermal Enthalpies
-1110.939138
Eh
Sum of electronic and thermal Free Energies
-1111.028204
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-115.4192
5.3600
7.2232
14.8350
21.8098
32.5271
46.6947
53.7449
66.8297
74.8821
93.2432
96.0197
104.7526
120.8057
121.6454
138.1737
139.8546
153.4854
197.5728
198.3678
242.7786
250.5820
283.8697
332.1639
335.2021
354.7589
382.6956
412.1804
415.8216
447.7967
462.2371
507.7526
509.5330
592.0471
625.0716
627.8447
634.7876
641.8678
669.7081
717.7937
722.6099
732.6548
737.3267
740.3873
767.5562
793.1181
810.6462
813.8914
823.2063
831.1608
838.6338
839.8835
849.4633
902.2071
902.9774
938.4277
941.8480
956.2276
962.5022
969.1799
971.8375
982.2368
991.0033
993.0866
998.8914
1009.2014
1012.1347
1023.7940
1046.7686
1051.2144
1069.6513
1078.6919
1079.8710
1085.2287
1104.4608
1116.8734
1139.2585
1148.8907
1153.9451
1175.8895
1199.4939
1203.5223
1215.7295
1226.1786
1232.4582
1251.5561
1260.7916
1265.2130
1282.0777
1288.4695
1294.6422
1300.2615
1300.8791
1301.1705
1305.4248
1328.3089
1333.1363
1353.0741
1359.7472
1372.0613
1384.3103
1389.6414
1402.9298
1426.3651
1437.6490
1455.1294
1461.9464
1463.3843
1465.1490
1467.8580
1469.1315
1474.1413
1482.0133
1483.8772
1487.3724
1487.9776
1499.2342
1573.6367
1587.5974
1614.4548
1625.9259
2946.4524
2951.4539
2954.1947
2964.2730
2978.3453
2987.5812
2989.9840
2994.5347
2999.8924
3000.3859
3004.6601
3005.2446
3027.2312
3028.9358
3038.6501
3052.2270
3061.9550
3064.2422
3085.4492
3099.2793
3107.9530
3150.6873
3157.2336
3169.8991
3178.6759
3237.9380
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0446
-2.2488
-2.9555
3.7140
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.2167
-151.0741
-152.4449
-14.8931
-28.4962
-1.5154
Report data
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