GENERAL INFO

Title: 000155584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -823.622064378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 -1.9381 0.0002 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1850 -98.2324 -131.3475 -1.8962 0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -823.622053015 Eh
Zero-point correction 0.266837 Eh
Thermal correction to Energy 0.281235 Eh
Thermal correction to Enthalpy 0.282179 Eh
Thermal correction to Gibbs Free Energy 0.225877 Eh
Sum of electronic and zero-point Energies -823.355216 Eh
Sum of electronic and thermal Energies -823.340818 Eh
Sum of electronic and thermal Enthalpies -823.339874 Eh
Sum of electronic and thermal Free Energies -823.396176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 -1.9370 -0.0002 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2015 -98.2442 -131.3472 1.8349 0.0004 0.0019

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