GENERAL INFO
Title:
000058804
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38129
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 23 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:
-978.818471538
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2239
-1.0479
-2.3609
6.7386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.1306
-125.0645
-130.2662
-5.6110
5.7469
-5.5058
JOB
|
Energies
Energy
Value
Units
SCF Done:
-978.818379090
Eh
Zero-point correction
0.370590
Eh
Thermal correction to Energy
0.392503
Eh
Thermal correction to Enthalpy
0.393447
Eh
Thermal correction to Gibbs Free Energy
0.317829
Eh
Sum of electronic and zero-point Energies
-978.447789
Eh
Sum of electronic and thermal Energies
-978.425876
Eh
Sum of electronic and thermal Enthalpies
-978.424932
Eh
Sum of electronic and thermal Free Energies
-978.500550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.7028
20.0722
29.0417
41.5711
43.8558
61.4173
65.9714
72.5726
91.0550
102.0744
134.3607
156.9130
171.5472
192.9639
204.4564
228.7602
251.1672
260.6913
280.8472
307.7695
326.4177
360.8449
374.3335
383.4866
398.2344
405.6902
439.8348
446.3160
469.9855
487.2721
501.1262
509.9837
524.2828
579.0560
615.7820
620.2466
637.5732
688.5511
697.8212
705.7928
718.2582
759.4332
772.9155
798.6284
835.0319
859.9401
865.6844
888.5847
897.9931
909.3451
922.7302
935.7789
940.5467
969.7670
981.3060
983.3117
989.8203
998.8445
999.1122
1010.8252
1025.7041
1028.5953
1052.5642
1056.1518
1071.9981
1085.8795
1089.7073
1112.6216
1150.7269
1159.4337
1168.8931
1176.6175
1180.3992
1188.7790
1200.7065
1204.8890
1244.6156
1250.4571
1285.5455
1310.7547
1315.4960
1337.8281
1340.2241
1342.1034
1358.3998
1379.7580
1382.1641
1383.3976
1407.8046
1426.7718
1433.4449
1443.0937
1449.4095
1456.8199
1460.5176
1463.1620
1467.3191
1475.3342
1478.4086
1479.4909
1503.2503
1577.5340
1592.2031
1608.2774
1661.2462
1667.8334
2926.1008
2933.5774
2963.9891
2980.7816
2996.7641
3009.8240
3012.3741
3015.4286
3024.7122
3065.2202
3066.0022
3084.7743
3085.3055
3098.1483
3099.7167
3119.4132
3121.5313
3131.1343
3147.6517
3159.0804
3174.0988
3204.1419
3386.6589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2163
1.4625
2.1506
6.7385
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.0323
-125.2527
-131.6341
5.3043
-4.8806
-4.1553
Report data
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