GENERAL INFO

Title: 000259999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159842
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: -762.492567169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 -3.1858 0.2662 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0380 -101.4909 -109.9843 1.7328 -0.6560 -0.4358

JOB |

Energies

Energy Value Units
SCF Done: -762.492570479 Eh
Zero-point correction 0.230487 Eh
Thermal correction to Energy 0.244995 Eh
Thermal correction to Enthalpy 0.245940 Eh
Thermal correction to Gibbs Free Energy 0.187577 Eh
Sum of electronic and zero-point Energies -762.262083 Eh
Sum of electronic and thermal Energies -762.247575 Eh
Sum of electronic and thermal Enthalpies -762.246631 Eh
Sum of electronic and thermal Free Energies -762.304993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 3.1932 0.0028 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9517 -101.5561 -110.0059 -1.2291 0.0145 0.0091

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