GENERAL INFO

Title: 000112315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 2
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: -1031.53083531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7837 -132.2436 -144.4627 5.2002 -0.1673 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -1031.53083453 Eh
Zero-point correction 0.326803 Eh
Thermal correction to Energy 0.347547 Eh
Thermal correction to Enthalpy 0.348492 Eh
Thermal correction to Gibbs Free Energy 0.275153 Eh
Sum of electronic and zero-point Energies -1031.204032 Eh
Sum of electronic and thermal Energies -1031.183287 Eh
Sum of electronic and thermal Enthalpies -1031.182343 Eh
Sum of electronic and thermal Free Energies -1031.255682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8174 -132.2068 -144.4657 -5.3512 0.0100 0.0060

Report data Creative Commons License
This HTML file Creative Commons License