GENERAL INFO

Title: 000218957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.354118932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8446 4.4221 -1.8854 6.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4783 -102.3827 -107.0924 8.6892 -3.4444 -1.7400

JOB |

Energies

Energy Value Units
SCF Done: -687.354126122 Eh
Zero-point correction 0.226051 Eh
Thermal correction to Energy 0.240826 Eh
Thermal correction to Enthalpy 0.241770 Eh
Thermal correction to Gibbs Free Energy 0.183093 Eh
Sum of electronic and zero-point Energies -687.128075 Eh
Sum of electronic and thermal Energies -687.113300 Eh
Sum of electronic and thermal Enthalpies -687.112356 Eh
Sum of electronic and thermal Free Energies -687.171033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7099 -4.9120 0.0279 6.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5680 -101.2249 -107.6250 -10.2873 0.1564 -0.0051

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