GENERAL INFO

Title: 000023035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -875.745864863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7309 -88.8645 -125.0533 -6.3912 0.0006 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -875.745868167 Eh
Zero-point correction 0.242625 Eh
Thermal correction to Energy 0.258987 Eh
Thermal correction to Enthalpy 0.259932 Eh
Thermal correction to Gibbs Free Energy 0.198854 Eh
Sum of electronic and zero-point Energies -875.503243 Eh
Sum of electronic and thermal Energies -875.486881 Eh
Sum of electronic and thermal Enthalpies -875.485937 Eh
Sum of electronic and thermal Free Energies -875.547015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7077 -88.8875 -125.0533 -6.4232 0.0006 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License