GENERAL INFO

Title: 000243980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147284
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: -687.368952911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9167 -0.5922 -0.8108 3.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7933 -91.5072 -99.7936 -8.3722 -0.7145 -1.3399

JOB |

Energies

Energy Value Units
SCF Done: -687.368926837 Eh
Zero-point correction 0.230218 Eh
Thermal correction to Energy 0.242427 Eh
Thermal correction to Enthalpy 0.243371 Eh
Thermal correction to Gibbs Free Energy 0.191683 Eh
Sum of electronic and zero-point Energies -687.138709 Eh
Sum of electronic and thermal Energies -687.126500 Eh
Sum of electronic and thermal Enthalpies -687.125556 Eh
Sum of electronic and thermal Free Energies -687.177244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9189 0.1891 0.9807 3.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4872 -86.9701 -99.6139 7.8982 -0.1319 2.1688

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