GENERAL INFO

Title: 000151696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1
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: -800.593470738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7278 4.7752 0.0008 6.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9289 -94.7233 -116.5549 10.9853 -0.0026 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -800.593467076 Eh
Zero-point correction 0.239667 Eh
Thermal correction to Energy 0.253988 Eh
Thermal correction to Enthalpy 0.254932 Eh
Thermal correction to Gibbs Free Energy 0.198583 Eh
Sum of electronic and zero-point Energies -800.353800 Eh
Sum of electronic and thermal Energies -800.339480 Eh
Sum of electronic and thermal Enthalpies -800.338535 Eh
Sum of electronic and thermal Free Energies -800.394884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5797 4.9174 0.0008 6.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4339 -95.2346 -116.5552 11.6507 -0.0018 0.0005

Report data Creative Commons License
This HTML file Creative Commons License