GENERAL INFO

Title: 000189269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -819.286725090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8679 8.4126 0.0000 10.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0784 -116.0969 -112.8369 8.1828 0.0102 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -819.286741886 Eh
Zero-point correction 0.205810 Eh
Thermal correction to Energy 0.219387 Eh
Thermal correction to Enthalpy 0.220331 Eh
Thermal correction to Gibbs Free Energy 0.165968 Eh
Sum of electronic and zero-point Energies -819.080932 Eh
Sum of electronic and thermal Energies -819.067355 Eh
Sum of electronic and thermal Enthalpies -819.066411 Eh
Sum of electronic and thermal Free Energies -819.120774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3017 -8.0928 0.0000 10.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5729 -115.0188 -112.8369 10.4289 -0.0102 0.0024

Report data Creative Commons License
This HTML file Creative Commons License