GENERAL INFO

Title: 000254644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.684202645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1731 -0.0063 0.0014 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0448 -96.8617 -118.2777 2.0419 -0.7756 -7.9768

JOB |

Energies

Energy Value Units
SCF Done: -764.684241548 Eh
Zero-point correction 0.261820 Eh
Thermal correction to Energy 0.277244 Eh
Thermal correction to Enthalpy 0.278188 Eh
Thermal correction to Gibbs Free Energy 0.218242 Eh
Sum of electronic and zero-point Energies -764.422422 Eh
Sum of electronic and thermal Energies -764.406997 Eh
Sum of electronic and thermal Enthalpies -764.406053 Eh
Sum of electronic and thermal Free Energies -764.465999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1717 -0.0839 0.0054 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5786 -94.0191 -120.9239 -3.4122 0.0361 0.0023

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