GENERAL INFO

Title: 000164968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104040
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: -687.369430928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5625 -3.5380 -0.6146 4.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5504 -86.7448 -101.7783 3.5408 0.6584 7.8865

JOB |

Energies

Energy Value Units
SCF Done: -687.369430897 Eh
Zero-point correction 0.228518 Eh
Thermal correction to Energy 0.241891 Eh
Thermal correction to Enthalpy 0.242835 Eh
Thermal correction to Gibbs Free Energy 0.188593 Eh
Sum of electronic and zero-point Energies -687.140913 Eh
Sum of electronic and thermal Energies -687.127540 Eh
Sum of electronic and thermal Enthalpies -687.126596 Eh
Sum of electronic and thermal Free Energies -687.180838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5647 -3.4894 -0.8403 4.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5372 -83.4565 -105.2181 -3.5362 -0.7007 -0.1860

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