GENERAL INFO

Title: 000177758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104977
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: -823.632512141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7950 -2.1931 0.0064 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7343 -91.4845 -131.3546 -0.9210 -0.0020 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -823.632540714 Eh
Zero-point correction 0.266837 Eh
Thermal correction to Energy 0.281531 Eh
Thermal correction to Enthalpy 0.282476 Eh
Thermal correction to Gibbs Free Energy 0.226094 Eh
Sum of electronic and zero-point Energies -823.365703 Eh
Sum of electronic and thermal Energies -823.351009 Eh
Sum of electronic and thermal Enthalpies -823.350065 Eh
Sum of electronic and thermal Free Energies -823.406447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7729 2.2010 0.0064 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7245 -91.7063 -131.3552 -1.1160 0.0016 0.0306

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