GENERAL INFO

Title: 000188968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -841.974698535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 2.7464 -0.0100 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4351 -102.3563 -131.0012 5.5588 -0.0112 -0.0676

JOB |

Energies

Energy Value Units
SCF Done: -841.974697695 Eh
Zero-point correction 0.296519 Eh
Thermal correction to Energy 0.312968 Eh
Thermal correction to Enthalpy 0.313912 Eh
Thermal correction to Gibbs Free Energy 0.251005 Eh
Sum of electronic and zero-point Energies -841.678179 Eh
Sum of electronic and thermal Energies -841.661730 Eh
Sum of electronic and thermal Enthalpies -841.660785 Eh
Sum of electronic and thermal Free Energies -841.723693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 -2.7481 0.0041 2.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3332 -102.5973 -131.0012 -5.4801 0.0101 0.0012

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