GENERAL INFO

Title: 000152777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2
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: -611.291106033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3515 3.5361 -0.0004 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9854 -75.9546 -93.0697 11.7448 0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -611.291092250 Eh
Zero-point correction 0.216598 Eh
Thermal correction to Energy 0.228793 Eh
Thermal correction to Enthalpy 0.229737 Eh
Thermal correction to Gibbs Free Energy 0.178788 Eh
Sum of electronic and zero-point Energies -611.074494 Eh
Sum of electronic and thermal Energies -611.062299 Eh
Sum of electronic and thermal Enthalpies -611.061355 Eh
Sum of electronic and thermal Free Energies -611.112305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2969 -3.5872 0.0004 4.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3616 -76.3324 -93.0695 -12.3325 -0.0008 0.0002

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