GENERAL INFO

Title: 000095800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60641
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: -611.229380229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -1.9656 -0.0001 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2354 -72.1857 -96.5422 -1.5575 -0.0025 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -611.229379623 Eh
Zero-point correction 0.215492 Eh
Thermal correction to Energy 0.227848 Eh
Thermal correction to Enthalpy 0.228792 Eh
Thermal correction to Gibbs Free Energy 0.175393 Eh
Sum of electronic and zero-point Energies -611.013888 Eh
Sum of electronic and thermal Energies -611.001532 Eh
Sum of electronic and thermal Enthalpies -611.000587 Eh
Sum of electronic and thermal Free Energies -611.053987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1823 -1.9662 0.0001 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2207 -72.2699 -96.5422 1.5467 -0.0025 -0.0005

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