GENERAL INFO

Title: 000135734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 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: -861.662934012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4478 -2.4307 -0.0001 3.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7496 -112.4158 -135.4247 14.1916 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -861.662934075 Eh
Zero-point correction 0.271836 Eh
Thermal correction to Energy 0.286795 Eh
Thermal correction to Enthalpy 0.287739 Eh
Thermal correction to Gibbs Free Energy 0.229694 Eh
Sum of electronic and zero-point Energies -861.391098 Eh
Sum of electronic and thermal Energies -861.376139 Eh
Sum of electronic and thermal Enthalpies -861.375195 Eh
Sum of electronic and thermal Free Energies -861.433240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 2.4321 0.0001 3.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7477 -112.4556 -135.4247 -14.2130 -0.0009 0.0000

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