GENERAL INFO

Title: 000269404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.387256713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 3.0454 2.3065 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6021 -91.9688 -95.3953 0.6342 -2.5594 -1.6863

JOB |

Energies

Energy Value Units
SCF Done: -686.387260523 Eh
Zero-point correction 0.218585 Eh
Thermal correction to Energy 0.232278 Eh
Thermal correction to Enthalpy 0.233222 Eh
Thermal correction to Gibbs Free Energy 0.177667 Eh
Sum of electronic and zero-point Energies -686.168675 Eh
Sum of electronic and thermal Energies -686.154982 Eh
Sum of electronic and thermal Enthalpies -686.154038 Eh
Sum of electronic and thermal Free Energies -686.209593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 -3.0553 -2.2452 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8587 -92.2912 -95.1363 -1.2271 2.5119 -1.8017

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