GENERAL INFO
Title:
000289574
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183301
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H19NO3
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:
-900.306793521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4073
2.7142
-5.6008
7.6263
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.2309
-117.9764
-121.9704
-5.5649
1.6146
-7.6884
JOB
|
Energies
Energy
Value
Units
SCF Done:
-900.306739630
Eh
Zero-point correction
0.317235
Eh
Thermal correction to Energy
0.335999
Eh
Thermal correction to Enthalpy
0.336943
Eh
Thermal correction to Gibbs Free Energy
0.268967
Eh
Sum of electronic and zero-point Energies
-899.989504
Eh
Sum of electronic and thermal Energies
-899.970741
Eh
Sum of electronic and thermal Enthalpies
-899.969797
Eh
Sum of electronic and thermal Free Energies
-900.037773
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1835
32.1218
50.4950
53.9109
84.9342
110.5672
152.0485
161.6410
179.7479
189.2846
191.3818
226.7549
239.9977
260.6170
283.3968
296.3287
329.7257
352.8821
361.3987
383.3458
392.2283
413.8980
450.3766
475.8069
504.7866
536.2969
557.7270
572.3604
602.3224
612.6450
625.3129
665.5549
676.1898
701.9873
728.1891
768.8831
807.4633
815.8598
828.3665
832.9238
850.7233
872.3785
886.2545
900.2927
925.0342
937.7220
966.7957
995.6257
1007.2603
1020.5793
1040.0286
1044.4763
1047.0074
1068.2522
1075.9528
1111.6366
1122.4873
1138.6940
1146.5244
1154.0016
1182.8185
1192.0744
1205.4995
1233.9914
1241.1654
1251.5680
1270.5907
1303.2687
1308.4022
1316.4896
1318.4108
1324.0161
1345.5026
1354.2182
1375.7038
1382.4650
1398.4484
1441.9640
1443.8670
1445.6635
1455.8350
1462.1663
1466.9090
1469.9718
1473.0402
1473.9222
1478.1835
1483.1774
1566.9152
1570.6643
1595.9095
1628.0017
2957.8200
2974.9357
2980.6545
2985.6099
2988.3733
2993.1799
3013.6391
3019.8520
3054.6430
3063.9804
3067.1403
3075.3628
3076.0468
3076.6401
3088.5648
3089.7231
3091.3010
3105.7795
3253.4871
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9662
-2.8278
-5.0505
7.6268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.3393
-114.8291
-124.3712
-2.3600
0.2986
6.9048
Report data
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