GENERAL INFO

Title: 000150094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100162
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: -725.397741034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -4.3559 -1.2412 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2247 -88.8165 -108.0957 0.0048 0.0031 2.8393

JOB |

Energies

Energy Value Units
SCF Done: -725.397730356 Eh
Zero-point correction 0.231403 Eh
Thermal correction to Energy 0.244854 Eh
Thermal correction to Enthalpy 0.245798 Eh
Thermal correction to Gibbs Free Energy 0.191295 Eh
Sum of electronic and zero-point Energies -725.166327 Eh
Sum of electronic and thermal Energies -725.152876 Eh
Sum of electronic and thermal Enthalpies -725.151932 Eh
Sum of electronic and thermal Free Energies -725.206435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3768 -0.0038 1.1657 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2810 -90.2250 -108.2631 0.0014 2.2895 -0.0027

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