GENERAL INFO

Title: 000269132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O
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: -1033.70197561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8746 2.9067 3.1014 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2979 -128.2878 -148.2474 4.6897 20.5896 4.8969

JOB |

Energies

Energy Value Units
SCF Done: -1033.70195441 Eh
Zero-point correction 0.359542 Eh
Thermal correction to Energy 0.380966 Eh
Thermal correction to Enthalpy 0.381910 Eh
Thermal correction to Gibbs Free Energy 0.305077 Eh
Sum of electronic and zero-point Energies -1033.342412 Eh
Sum of electronic and thermal Energies -1033.320988 Eh
Sum of electronic and thermal Enthalpies -1033.320044 Eh
Sum of electronic and thermal Free Energies -1033.396877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 3.0004 3.0026 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7918 -128.3898 -147.7416 4.9238 20.1408 4.0205

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