GENERAL INFO

Title: 000136949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2
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: -765.836146338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5114 2.8125 -3.0283 6.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8005 -116.1177 -116.9750 -1.1356 4.2736 -2.5082

JOB |

Energies

Energy Value Units
SCF Done: -765.836150940 Eh
Zero-point correction 0.281420 Eh
Thermal correction to Energy 0.299028 Eh
Thermal correction to Enthalpy 0.299972 Eh
Thermal correction to Gibbs Free Energy 0.234086 Eh
Sum of electronic and zero-point Energies -765.554730 Eh
Sum of electronic and thermal Energies -765.537123 Eh
Sum of electronic and thermal Enthalpies -765.536179 Eh
Sum of electronic and thermal Free Energies -765.602065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6448 -3.9457 -0.1403 6.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7256 -112.6903 -119.1166 -5.3255 -1.0164 -1.3788

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