GENERAL INFO

Title: 000248703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.522145744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7500 -5.5009 1.8817 7.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6819 -112.8275 -115.0218 13.5485 0.1831 -1.9839

JOB |

Energies

Energy Value Units
SCF Done: -800.522182098 Eh
Zero-point correction 0.235782 Eh
Thermal correction to Energy 0.250984 Eh
Thermal correction to Enthalpy 0.251929 Eh
Thermal correction to Gibbs Free Energy 0.191784 Eh
Sum of electronic and zero-point Energies -800.286400 Eh
Sum of electronic and thermal Energies -800.271198 Eh
Sum of electronic and thermal Enthalpies -800.270254 Eh
Sum of electronic and thermal Free Energies -800.330398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4326 6.0592 0.0600 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1182 -113.1006 -116.2398 -12.0687 -3.4901 -1.8102

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