GENERAL INFO

Title: 000184645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2
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: -880.111165696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4255 -104.4129 -137.4569 13.7598 0.0150 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -880.111143838 Eh
Zero-point correction 0.302500 Eh
Thermal correction to Energy 0.318492 Eh
Thermal correction to Enthalpy 0.319436 Eh
Thermal correction to Gibbs Free Energy 0.259756 Eh
Sum of electronic and zero-point Energies -879.808644 Eh
Sum of electronic and thermal Energies -879.792652 Eh
Sum of electronic and thermal Enthalpies -879.791708 Eh
Sum of electronic and thermal Free Energies -879.851388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7021 -105.1363 -137.4567 -13.9244 0.0150 -0.0029

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