GENERAL INFO

Title: 000286183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2
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: -763.514127376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 1.6888 2.5289 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0673 -101.2004 -112.9678 3.5983 0.9813 6.0213

JOB |

Energies

Energy Value Units
SCF Done: -763.514118676 Eh
Zero-point correction 0.241917 Eh
Thermal correction to Energy 0.255394 Eh
Thermal correction to Enthalpy 0.256338 Eh
Thermal correction to Gibbs Free Energy 0.201182 Eh
Sum of electronic and zero-point Energies -763.272202 Eh
Sum of electronic and thermal Energies -763.258725 Eh
Sum of electronic and thermal Enthalpies -763.257781 Eh
Sum of electronic and thermal Free Energies -763.312936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7013 -2.4593 1.7044 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1560 -98.4577 -115.5670 3.7613 0.0853 -0.3823

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