GENERAL INFO

Title: 000154029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -687.355921711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4061 -0.7079 -0.0038 10.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2666 -82.9615 -107.6283 2.3779 0.0785 0.2246

JOB |

Energies

Energy Value Units
SCF Done: -687.355922711 Eh
Zero-point correction 0.226021 Eh
Thermal correction to Energy 0.240796 Eh
Thermal correction to Enthalpy 0.241740 Eh
Thermal correction to Gibbs Free Energy 0.182817 Eh
Sum of electronic and zero-point Energies -687.129901 Eh
Sum of electronic and thermal Energies -687.115127 Eh
Sum of electronic and thermal Enthalpies -687.114183 Eh
Sum of electronic and thermal Free Energies -687.173106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4086 0.6703 0.0023 10.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2993 -82.9527 -107.6304 -2.4665 -0.0569 -0.0004

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