GENERAL INFO

Title: 000232969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135740
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: -725.393725959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 0.1137 0.1990 0.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3485 -105.7626 -96.4558 1.4471 0.2660 9.7788

JOB |

Energies

Energy Value Units
SCF Done: -725.393722741 Eh
Zero-point correction 0.232912 Eh
Thermal correction to Energy 0.246637 Eh
Thermal correction to Enthalpy 0.247582 Eh
Thermal correction to Gibbs Free Energy 0.190748 Eh
Sum of electronic and zero-point Energies -725.160811 Eh
Sum of electronic and thermal Energies -725.147085 Eh
Sum of electronic and thermal Enthalpies -725.146141 Eh
Sum of electronic and thermal Free Energies -725.202975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2804 -0.2299 0.0011 0.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2969 -90.2821 -111.9723 0.9409 -0.0060 0.0005

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