GENERAL INFO

Title: 000032764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -708.226815905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6988 -0.3648 0.0001 3.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6141 -85.0478 -111.1453 2.1422 0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -708.226820967 Eh
Zero-point correction 0.225590 Eh
Thermal correction to Energy 0.237773 Eh
Thermal correction to Enthalpy 0.238717 Eh
Thermal correction to Gibbs Free Energy 0.187162 Eh
Sum of electronic and zero-point Energies -708.001231 Eh
Sum of electronic and thermal Energies -707.989048 Eh
Sum of electronic and thermal Enthalpies -707.988104 Eh
Sum of electronic and thermal Free Energies -708.039659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6977 -0.3760 0.0001 3.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6367 -85.0697 -111.1454 2.2645 0.0001 0.0009

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