GENERAL INFO
Title:
000064885
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38886
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 31 N 3 O 5
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:
-1319.39844939
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8897
1.5017
-0.6227
6.1099
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.6042
-180.6231
-151.6842
21.3679
-31.9121
-11.9464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.39841752
Eh
Zero-point correction
0.491584
Eh
Thermal correction to Energy
0.522309
Eh
Thermal correction to Enthalpy
0.523253
Eh
Thermal correction to Gibbs Free Energy
0.422303
Eh
Sum of electronic and zero-point Energies
-1318.906834
Eh
Sum of electronic and thermal Energies
-1318.876108
Eh
Sum of electronic and thermal Enthalpies
-1318.875164
Eh
Sum of electronic and thermal Free Energies
-1318.976115
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.0275
6.6040
10.2635
20.6945
29.9149
35.4677
45.9994
56.3815
58.3696
69.3344
92.5069
95.4224
129.0185
130.9878
142.4893
150.2181
167.3969
189.5689
190.5214
199.3672
204.4700
211.6519
219.1088
231.7619
251.1940
251.9603
278.8063
280.3530
287.4486
304.0042
314.1987
349.1404
349.6236
359.0382
367.8661
390.5407
397.7123
414.4858
452.5256
462.3560
468.2290
480.0641
491.9667
514.1302
527.4663
552.2503
563.7252
570.1029
581.3465
594.3255
618.1171
621.9396
653.6221
698.1015
731.1040
757.6049
772.4235
790.2906
798.4660
830.4035
838.3962
843.3143
845.4293
862.7193
893.6276
917.7145
920.6973
946.1737
948.5620
951.3954
965.6895
997.5854
1005.5127
1011.6019
1015.3612
1035.0303
1051.9460
1060.8234
1081.7137
1096.6941
1111.1326
1116.2932
1137.6641
1139.1104
1139.7051
1142.3682
1144.9310
1157.6838
1159.9798
1168.5583
1180.0781
1193.7388
1198.3365
1200.6113
1208.6759
1216.2727
1222.2838
1249.9345
1264.9568
1281.4059
1286.3074
1290.1251
1300.2719
1311.6333
1320.2664
1327.2234
1334.6233
1343.3635
1353.2764
1357.4841
1365.3015
1376.7417
1384.5468
1395.9834
1415.9740
1418.3132
1419.4776
1443.2693
1446.3352
1448.5029
1449.2858
1455.8147
1459.4051
1459.9978
1463.3898
1465.1999
1465.8334
1466.2659
1469.4404
1471.2541
1471.6581
1472.6937
1474.7695
1485.5723
1487.2774
1508.4895
1578.5003
1604.8611
1622.2706
1624.1919
2792.3241
2839.3513
2856.0376
2953.9963
2964.4147
2973.5740
2974.5619
2980.5646
2984.5925
2986.9201
2999.3844
3013.1668
3025.2635
3026.1104
3029.0920
3039.7473
3053.4644
3067.1693
3070.6524
3076.1763
3079.7261
3091.2487
3091.8054
3096.8243
3106.5327
3122.6040
3124.2840
3145.4074
3151.3095
3503.2988
3524.3200
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9250
-1.2904
-0.7466
6.1097
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.6828
-183.6830
-149.8813
16.9493
33.9391
7.9390
Report data
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