GENERAL INFO

Title: 000146178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78828
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: -725.494540922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2497 -88.4386 -114.3482 -8.8154 -0.0144 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -725.494470435 Eh
Zero-point correction 0.236412 Eh
Thermal correction to Energy 0.250064 Eh
Thermal correction to Enthalpy 0.251008 Eh
Thermal correction to Gibbs Free Energy 0.197505 Eh
Sum of electronic and zero-point Energies -725.258058 Eh
Sum of electronic and thermal Energies -725.244406 Eh
Sum of electronic and thermal Enthalpies -725.243462 Eh
Sum of electronic and thermal Free Energies -725.296966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5950 -89.0979 -114.3462 -7.8789 0.0146 -0.0053

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