GENERAL INFO

Title: 000291666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181693
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: -837.678139899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4341 5.0701 -0.0015 6.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0289 -102.0169 -111.3846 -2.3220 -0.0074 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -837.678160731 Eh
Zero-point correction 0.236194 Eh
Thermal correction to Energy 0.251398 Eh
Thermal correction to Enthalpy 0.252343 Eh
Thermal correction to Gibbs Free Energy 0.194623 Eh
Sum of electronic and zero-point Energies -837.441967 Eh
Sum of electronic and thermal Energies -837.426762 Eh
Sum of electronic and thermal Enthalpies -837.425818 Eh
Sum of electronic and thermal Free Energies -837.483538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6711 4.9013 -0.0015 6.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6372 -102.7015 -111.3850 -2.9540 -0.0076 0.0057

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