GENERAL INFO

Title: 000135698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -972.612482782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7469 -0.5715 0.0004 8.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6259 -111.5819 -137.3075 7.3868 -0.0018 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -972.612480353 Eh
Zero-point correction 0.250689 Eh
Thermal correction to Energy 0.266637 Eh
Thermal correction to Enthalpy 0.267581 Eh
Thermal correction to Gibbs Free Energy 0.207218 Eh
Sum of electronic and zero-point Energies -972.361791 Eh
Sum of electronic and thermal Energies -972.345844 Eh
Sum of electronic and thermal Enthalpies -972.344899 Eh
Sum of electronic and thermal Free Energies -972.405263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7488 0.5421 0.0004 8.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4325 -111.5289 -137.3075 7.1731 0.0020 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License