GENERAL INFO

Title: 000260231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.54365801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 1.6827 -0.0055 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0926 -140.7073 -159.0633 0.1151 -27.3402 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1113.54358602 Eh
Zero-point correction 0.450726 Eh
Thermal correction to Energy 0.477475 Eh
Thermal correction to Enthalpy 0.478420 Eh
Thermal correction to Gibbs Free Energy 0.387864 Eh
Sum of electronic and zero-point Energies -1113.092860 Eh
Sum of electronic and thermal Energies -1113.066111 Eh
Sum of electronic and thermal Enthalpies -1113.065166 Eh
Sum of electronic and thermal Free Energies -1113.155722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -1.6829 -0.0096 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7143 -140.9350 -155.4353 -0.0118 31.1432 0.0137

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