GENERAL INFO

Title: 000243907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.398782922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.9629 -0.0005 0.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9331 -90.3132 -92.9665 -0.0636 0.0123 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -725.398782878 Eh
Zero-point correction 0.232422 Eh
Thermal correction to Energy 0.244759 Eh
Thermal correction to Enthalpy 0.245703 Eh
Thermal correction to Gibbs Free Energy 0.192534 Eh
Sum of electronic and zero-point Energies -725.166361 Eh
Sum of electronic and thermal Energies -725.154024 Eh
Sum of electronic and thermal Enthalpies -725.153080 Eh
Sum of electronic and thermal Free Energies -725.206249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.9630 0.0006 0.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9333 -90.3409 -92.9665 0.0041 -0.0173 0.0076

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