GENERAL INFO

Title: 000003139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -876.885880738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8968 -4.8130 -0.0274 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1752 -106.6864 -118.5085 19.9880 0.8126 4.5933

JOB |

Energies

Energy Value Units
SCF Done: -876.885831545 Eh
Zero-point correction 0.263299 Eh
Thermal correction to Energy 0.280354 Eh
Thermal correction to Enthalpy 0.281298 Eh
Thermal correction to Gibbs Free Energy 0.217957 Eh
Sum of electronic and zero-point Energies -876.622532 Eh
Sum of electronic and thermal Energies -876.605478 Eh
Sum of electronic and thermal Enthalpies -876.604534 Eh
Sum of electronic and thermal Free Energies -876.667875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1807 4.4256 0.3909 7.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3756 -109.2072 -119.0094 19.7674 0.7006 -3.2541

Report data Creative Commons License
This HTML file Creative Commons License