GENERAL INFO

Title: 000004934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.09269367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9427 1.2860 0.8442 16.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7971 -133.0235 -143.7740 0.2149 -5.5850 3.6186

JOB |

Energies

Energy Value Units
SCF Done: -1173.09251621 Eh
Zero-point correction 0.483500 Eh
Thermal correction to Energy 0.509037 Eh
Thermal correction to Enthalpy 0.509981 Eh
Thermal correction to Gibbs Free Energy 0.428860 Eh
Sum of electronic and zero-point Energies -1172.609016 Eh
Sum of electronic and thermal Energies -1172.583479 Eh
Sum of electronic and thermal Enthalpies -1172.582535 Eh
Sum of electronic and thermal Free Energies -1172.663657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9403 -1.1682 0.1776 13.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9181 -134.1953 -143.1482 -0.7849 -0.2262 4.8870

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