GENERAL INFO

Title: 000293096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190827
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: -686.436242720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 -2.1976 0.1147 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7059 -90.8398 -97.9805 5.0737 -1.4653 1.8959

JOB |

Energies

Energy Value Units
SCF Done: -686.436243234 Eh
Zero-point correction 0.219930 Eh
Thermal correction to Energy 0.232885 Eh
Thermal correction to Enthalpy 0.233829 Eh
Thermal correction to Gibbs Free Energy 0.178963 Eh
Sum of electronic and zero-point Energies -686.216313 Eh
Sum of electronic and thermal Energies -686.203359 Eh
Sum of electronic and thermal Enthalpies -686.202415 Eh
Sum of electronic and thermal Free Energies -686.257281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2580 2.1990 0.0915 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7307 -90.8870 -97.9306 5.1816 1.5286 -1.9500

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