GENERAL INFO

Title: 000009172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8236
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: -708.230696230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6449 0.2191 0.0000 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0685 -84.9715 -111.1065 -1.7771 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -708.230696613 Eh
Zero-point correction 0.225868 Eh
Thermal correction to Energy 0.238077 Eh
Thermal correction to Enthalpy 0.239022 Eh
Thermal correction to Gibbs Free Energy 0.187327 Eh
Sum of electronic and zero-point Energies -708.004829 Eh
Sum of electronic and thermal Energies -707.992619 Eh
Sum of electronic and thermal Enthalpies -707.991675 Eh
Sum of electronic and thermal Free Energies -708.043369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6440 0.2326 0.0000 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1083 -84.9860 -111.1067 -1.8791 0.0005 0.0001

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