GENERAL INFO

Title: 000283483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178486
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: -686.430609314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -0.7218 0.0005 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7941 -88.2584 -95.3550 16.5476 -0.0031 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -686.430614176 Eh
Zero-point correction 0.220590 Eh
Thermal correction to Energy 0.233673 Eh
Thermal correction to Enthalpy 0.234618 Eh
Thermal correction to Gibbs Free Energy 0.180581 Eh
Sum of electronic and zero-point Energies -686.210024 Eh
Sum of electronic and thermal Energies -686.196941 Eh
Sum of electronic and thermal Enthalpies -686.195997 Eh
Sum of electronic and thermal Free Energies -686.250033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4518 -0.7703 -0.0005 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3702 -88.7364 -95.3548 -16.6076 -0.0026 -0.0036

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