GENERAL INFO

Title: 000130800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -686.211667042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2051 4.7276 -0.0001 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8915 -87.7009 -105.1295 5.2019 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -686.211667257 Eh
Zero-point correction 0.208392 Eh
Thermal correction to Energy 0.219936 Eh
Thermal correction to Enthalpy 0.220880 Eh
Thermal correction to Gibbs Free Energy 0.170901 Eh
Sum of electronic and zero-point Energies -686.003275 Eh
Sum of electronic and thermal Energies -685.991731 Eh
Sum of electronic and thermal Enthalpies -685.990787 Eh
Sum of electronic and thermal Free Energies -686.040766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2123 4.7242 -0.0001 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9623 -87.7160 -105.1295 5.2721 0.0006 -0.0009

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