GENERAL INFO

Title: 000250348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O2
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: -1031.57169352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0805 -2.2648 0.5649 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6618 -124.5024 -151.7072 11.9074 4.6730 -0.0683

JOB |

Energies

Energy Value Units
SCF Done: -1031.57159257 Eh
Zero-point correction 0.331469 Eh
Thermal correction to Energy 0.352373 Eh
Thermal correction to Enthalpy 0.353317 Eh
Thermal correction to Gibbs Free Energy 0.279093 Eh
Sum of electronic and zero-point Energies -1031.240124 Eh
Sum of electronic and thermal Energies -1031.219219 Eh
Sum of electronic and thermal Enthalpies -1031.218275 Eh
Sum of electronic and thermal Free Energies -1031.292499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1958 -2.0690 -0.4641 4.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7744 -126.0186 -151.6771 -10.6221 5.1779 -1.0022

Report data Creative Commons License
This HTML file Creative Commons License