GENERAL INFO

Title: 000082763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -648.090515421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1708 -4.0168 -0.0816 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4157 -88.8924 -98.1897 2.4766 -0.0902 -1.5285

JOB |

Energies

Energy Value Units
SCF Done: -648.090500244 Eh
Zero-point correction 0.199494 Eh
Thermal correction to Energy 0.211123 Eh
Thermal correction to Enthalpy 0.212067 Eh
Thermal correction to Gibbs Free Energy 0.160555 Eh
Sum of electronic and zero-point Energies -647.891006 Eh
Sum of electronic and thermal Energies -647.879377 Eh
Sum of electronic and thermal Enthalpies -647.878433 Eh
Sum of electronic and thermal Free Energies -647.929945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 4.0031 0.2990 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3793 -88.9633 -98.3481 -2.4278 0.0688 -1.1537

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