GENERAL INFO

Title: 000227153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.52427568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -4.1795 0.0155 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5710 -144.1180 -145.1269 -6.4250 0.0793 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1032.52425142 Eh
Zero-point correction 0.337460 Eh
Thermal correction to Energy 0.356596 Eh
Thermal correction to Enthalpy 0.357540 Eh
Thermal correction to Gibbs Free Energy 0.288749 Eh
Sum of electronic and zero-point Energies -1032.186791 Eh
Sum of electronic and thermal Energies -1032.167655 Eh
Sum of electronic and thermal Enthalpies -1032.166711 Eh
Sum of electronic and thermal Free Energies -1032.235502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8278 4.0804 0.0117 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2966 -144.4508 -145.1272 -4.4826 -0.0872 0.0193

Report data Creative Commons License
This HTML file Creative Commons License