GENERAL INFO

Title: 000077917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2
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: -725.466048954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5547 -3.7689 0.0003 5.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3026 -87.7379 -111.2002 9.1621 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -725.466057285 Eh
Zero-point correction 0.235389 Eh
Thermal correction to Energy 0.248812 Eh
Thermal correction to Enthalpy 0.249756 Eh
Thermal correction to Gibbs Free Energy 0.195341 Eh
Sum of electronic and zero-point Energies -725.230668 Eh
Sum of electronic and thermal Energies -725.217246 Eh
Sum of electronic and thermal Enthalpies -725.216301 Eh
Sum of electronic and thermal Free Energies -725.270717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5036 3.8165 0.0003 5.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0193 -88.3689 -111.2005 9.6067 0.0002 0.0016

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