GENERAL INFO

Title: 000149345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 3
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: -894.312049448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3865 4.2443 -0.0001 7.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4466 -104.6385 -118.3543 -18.3052 -0.0020 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -894.312040802 Eh
Zero-point correction 0.208047 Eh
Thermal correction to Energy 0.222327 Eh
Thermal correction to Enthalpy 0.223271 Eh
Thermal correction to Gibbs Free Energy 0.166330 Eh
Sum of electronic and zero-point Energies -894.103994 Eh
Sum of electronic and thermal Energies -894.089714 Eh
Sum of electronic and thermal Enthalpies -894.088770 Eh
Sum of electronic and thermal Free Energies -894.145711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4161 4.1994 0.0001 7.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4787 -104.0582 -118.3543 17.5161 -0.0004 0.0007

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