GENERAL INFO

Title: 000254643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157151
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: -764.684901998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3497 1.8494 0.1786 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4093 -100.0732 -120.8207 12.8420 0.4916 1.4305

JOB |

Energies

Energy Value Units
SCF Done: -764.684918654 Eh
Zero-point correction 0.261732 Eh
Thermal correction to Energy 0.277180 Eh
Thermal correction to Enthalpy 0.278124 Eh
Thermal correction to Gibbs Free Energy 0.218020 Eh
Sum of electronic and zero-point Energies -764.423187 Eh
Sum of electronic and thermal Energies -764.407739 Eh
Sum of electronic and thermal Enthalpies -764.406795 Eh
Sum of electronic and thermal Free Energies -764.466899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3372 1.8873 0.0104 4.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0501 -100.1378 -120.9219 12.7163 -0.1232 -0.0078

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