GENERAL INFO

Title: 000279590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.531256422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 -1.4261 0.7987 2.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2610 -92.8271 -109.2958 10.4807 -5.1262 -5.0640

JOB |

Energies

Energy Value Units
SCF Done: -762.531275315 Eh
Zero-point correction 0.232873 Eh
Thermal correction to Energy 0.246853 Eh
Thermal correction to Enthalpy 0.247797 Eh
Thermal correction to Gibbs Free Energy 0.191327 Eh
Sum of electronic and zero-point Energies -762.298402 Eh
Sum of electronic and thermal Energies -762.284422 Eh
Sum of electronic and thermal Enthalpies -762.283478 Eh
Sum of electronic and thermal Free Energies -762.339948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 1.4950 0.6591 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0446 -91.8769 -110.2819 10.9095 3.7310 3.0907

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