GENERAL INFO

Title: 000215916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.74240096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -0.0906 -0.9282 0.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9606 -158.7421 -164.5642 -15.3648 -13.3582 4.7714

JOB |

Energies

Energy Value Units
SCF Done: -1188.74230556 Eh
Zero-point correction 0.459737 Eh
Thermal correction to Energy 0.484900 Eh
Thermal correction to Enthalpy 0.485844 Eh
Thermal correction to Gibbs Free Energy 0.399885 Eh
Sum of electronic and zero-point Energies -1188.282568 Eh
Sum of electronic and thermal Energies -1188.257405 Eh
Sum of electronic and thermal Enthalpies -1188.256461 Eh
Sum of electronic and thermal Free Energies -1188.342420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 0.3320 -0.9382 0.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1828 -169.1926 -168.0227 -0.7279 8.0014 3.1521

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