GENERAL INFO

Title: 000020919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -671.348161173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2861 2.3586 0.0000 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1967 -94.7471 -97.1039 0.9164 0.0009 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -671.348150731 Eh
Zero-point correction 0.239232 Eh
Thermal correction to Energy 0.251798 Eh
Thermal correction to Enthalpy 0.252742 Eh
Thermal correction to Gibbs Free Energy 0.200131 Eh
Sum of electronic and zero-point Energies -671.108919 Eh
Sum of electronic and thermal Energies -671.096353 Eh
Sum of electronic and thermal Enthalpies -671.095409 Eh
Sum of electronic and thermal Free Energies -671.148020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3176 2.3412 -0.0016 2.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2264 -94.9509 -97.1039 -0.6379 0.0009 0.0132

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