GENERAL INFO

Title: 000279548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175353
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: -764.626210952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2411 -5.8978 -1.9204 6.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6832 -126.5604 -104.2044 -1.8931 5.1047 -5.9253

JOB |

Energies

Energy Value Units
SCF Done: -764.626119008 Eh
Zero-point correction 0.258507 Eh
Thermal correction to Energy 0.275282 Eh
Thermal correction to Enthalpy 0.276226 Eh
Thermal correction to Gibbs Free Energy 0.211687 Eh
Sum of electronic and zero-point Energies -764.367612 Eh
Sum of electronic and thermal Energies -764.350837 Eh
Sum of electronic and thermal Enthalpies -764.349893 Eh
Sum of electronic and thermal Free Energies -764.414432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6270 -5.4529 2.4805 6.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2095 -124.8719 -104.3827 -0.7317 4.3835 8.1022

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