GENERAL INFO

Title: 000022157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1
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: -670.180349720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5103 0.9579 0.0028 2.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0291 -82.2022 -107.1593 -3.7503 -0.0173 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -670.180354938 Eh
Zero-point correction 0.219606 Eh
Thermal correction to Energy 0.231719 Eh
Thermal correction to Enthalpy 0.232663 Eh
Thermal correction to Gibbs Free Energy 0.182018 Eh
Sum of electronic and zero-point Energies -669.960749 Eh
Sum of electronic and thermal Energies -669.948636 Eh
Sum of electronic and thermal Enthalpies -669.947692 Eh
Sum of electronic and thermal Free Energies -669.998337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5244 0.9202 0.0028 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3038 -82.3313 -107.1594 -3.4389 -0.0175 0.0042

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