GENERAL INFO

Title: 000213847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4
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: -989.447701144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8204 -1.9829 -0.2344 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8233 -122.1018 -147.0748 4.9810 4.3637 7.0212

JOB |

Energies

Energy Value Units
SCF Done: -989.447720010 Eh
Zero-point correction 0.313673 Eh
Thermal correction to Energy 0.332374 Eh
Thermal correction to Enthalpy 0.333318 Eh
Thermal correction to Gibbs Free Energy 0.265104 Eh
Sum of electronic and zero-point Energies -989.134047 Eh
Sum of electronic and thermal Energies -989.115346 Eh
Sum of electronic and thermal Enthalpies -989.114402 Eh
Sum of electronic and thermal Free Energies -989.182616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8959 1.9249 -0.0307 2.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0722 -121.7715 -148.1643 5.2695 -3.0269 -5.0008

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