GENERAL INFO

Title: 000225640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134443
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: -1033.67800682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0833 -1.3683 -2.1411 6.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0730 -150.4784 -139.2026 -5.6722 -5.2021 3.9217

JOB |

Energies

Energy Value Units
SCF Done: -1033.67798077 Eh
Zero-point correction 0.360069 Eh
Thermal correction to Energy 0.382005 Eh
Thermal correction to Enthalpy 0.382949 Eh
Thermal correction to Gibbs Free Energy 0.307495 Eh
Sum of electronic and zero-point Energies -1033.317911 Eh
Sum of electronic and thermal Energies -1033.295975 Eh
Sum of electronic and thermal Enthalpies -1033.295031 Eh
Sum of electronic and thermal Free Energies -1033.370486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1322 -2.3600 0.5361 6.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4975 -140.4493 -148.6752 8.8552 -0.5067 -5.7079

Report data Creative Commons License
This HTML file Creative Commons License