GENERAL INFO

Title: 000291031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.540155565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3116 4.0000 -0.5274 4.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9714 -110.2745 -95.6414 -0.8802 4.3211 -3.9971

JOB |

Energies

Energy Value Units
SCF Done: -688.540164299 Eh
Zero-point correction 0.247463 Eh
Thermal correction to Energy 0.263065 Eh
Thermal correction to Enthalpy 0.264009 Eh
Thermal correction to Gibbs Free Energy 0.201862 Eh
Sum of electronic and zero-point Energies -688.292701 Eh
Sum of electronic and thermal Energies -688.277099 Eh
Sum of electronic and thermal Enthalpies -688.276155 Eh
Sum of electronic and thermal Free Energies -688.338302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 -3.7132 0.2802 4.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6585 -110.4763 -97.7822 1.1215 -3.3108 5.0981

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