GENERAL INFO

Title: 000189900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.683069174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3377 2.2230 0.1958 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2091 -121.3729 -110.8839 8.5584 0.2110 -6.8708

JOB |

Energies

Energy Value Units
SCF Done: -837.683058731 Eh
Zero-point correction 0.235255 Eh
Thermal correction to Energy 0.251047 Eh
Thermal correction to Enthalpy 0.251991 Eh
Thermal correction to Gibbs Free Energy 0.190470 Eh
Sum of electronic and zero-point Energies -837.447804 Eh
Sum of electronic and thermal Energies -837.432012 Eh
Sum of electronic and thermal Enthalpies -837.431068 Eh
Sum of electronic and thermal Free Energies -837.492589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3522 2.2200 -0.1106 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7493 -121.9608 -110.4003 -8.5103 -0.2510 6.4696

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