GENERAL INFO

Title: 000134469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74418
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: -725.419791211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2387 -2.0073 -0.0707 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3202 -89.3649 -111.3928 -1.0706 0.0587 0.6179

JOB |

Energies

Energy Value Units
SCF Done: -725.419791139 Eh
Zero-point correction 0.235125 Eh
Thermal correction to Energy 0.248179 Eh
Thermal correction to Enthalpy 0.249123 Eh
Thermal correction to Gibbs Free Energy 0.194493 Eh
Sum of electronic and zero-point Energies -725.184666 Eh
Sum of electronic and thermal Energies -725.171612 Eh
Sum of electronic and thermal Enthalpies -725.170668 Eh
Sum of electronic and thermal Free Energies -725.225298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2356 -2.0120 0.0154 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3203 -89.3732 -111.4094 1.0604 -0.0555 0.0916

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