GENERAL INFO

Title: 000257871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161456
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: -686.425292153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 2.8672 2.6983 4.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2551 -84.4834 -96.2824 -7.5343 1.5148 2.8982

JOB |

Energies

Energy Value Units
SCF Done: -686.425284467 Eh
Zero-point correction 0.220348 Eh
Thermal correction to Energy 0.234543 Eh
Thermal correction to Enthalpy 0.235487 Eh
Thermal correction to Gibbs Free Energy 0.179360 Eh
Sum of electronic and zero-point Energies -686.204936 Eh
Sum of electronic and thermal Energies -686.190741 Eh
Sum of electronic and thermal Enthalpies -686.189797 Eh
Sum of electronic and thermal Free Energies -686.245924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5941 4.2058 0.6833 4.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1615 -85.7740 -96.3128 -3.1403 3.6097 -3.6533

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