GENERAL INFO

Title: 000289682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.251507934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7681 -0.6254 -0.0150 7.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1674 -72.7432 -96.5300 0.8311 -0.0495 0.1696

JOB |

Energies

Energy Value Units
SCF Done: -611.251509213 Eh
Zero-point correction 0.215774 Eh
Thermal correction to Energy 0.228601 Eh
Thermal correction to Enthalpy 0.229545 Eh
Thermal correction to Gibbs Free Energy 0.175322 Eh
Sum of electronic and zero-point Energies -611.035735 Eh
Sum of electronic and thermal Energies -611.022908 Eh
Sum of electronic and thermal Enthalpies -611.021964 Eh
Sum of electronic and thermal Free Energies -611.076187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7717 -0.5782 0.0090 7.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3927 -72.7405 -96.5312 -0.8869 -0.0612 -0.0038

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