GENERAL INFO

Title: 000231380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.695073878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 2.1613 0.1995 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2775 -103.1232 -116.0431 8.2946 -4.6966 -8.4392

JOB |

Energies

Energy Value Units
SCF Done: -837.695062007 Eh
Zero-point correction 0.236902 Eh
Thermal correction to Energy 0.252158 Eh
Thermal correction to Enthalpy 0.253102 Eh
Thermal correction to Gibbs Free Energy 0.192073 Eh
Sum of electronic and zero-point Energies -837.458160 Eh
Sum of electronic and thermal Energies -837.442904 Eh
Sum of electronic and thermal Enthalpies -837.441960 Eh
Sum of electronic and thermal Free Energies -837.502989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -2.1723 0.2533 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3678 -103.4071 -116.5715 7.5795 4.6061 7.8336

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