GENERAL INFO

Title: 000054730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -798.417552856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5365 0.6279 -0.0030 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4370 -94.1762 -109.1527 -12.0489 -0.0033 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -798.417552984 Eh
Zero-point correction 0.208376 Eh
Thermal correction to Energy 0.222221 Eh
Thermal correction to Enthalpy 0.223166 Eh
Thermal correction to Gibbs Free Energy 0.165826 Eh
Sum of electronic and zero-point Energies -798.209176 Eh
Sum of electronic and thermal Energies -798.195332 Eh
Sum of electronic and thermal Enthalpies -798.194387 Eh
Sum of electronic and thermal Free Energies -798.251727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5448 0.6071 0.0030 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7727 -94.5053 -109.1528 12.1246 -0.0053 0.0018

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