GENERAL INFO

Title: 000267116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -842.005639311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1167 -4.1764 0.1258 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9998 -99.7668 -132.2318 -0.7577 -5.8539 -2.2563

JOB |

Energies

Energy Value Units
SCF Done: -842.005640293 Eh
Zero-point correction 0.295982 Eh
Thermal correction to Energy 0.313423 Eh
Thermal correction to Enthalpy 0.314368 Eh
Thermal correction to Gibbs Free Energy 0.248043 Eh
Sum of electronic and zero-point Energies -841.709659 Eh
Sum of electronic and thermal Energies -841.692217 Eh
Sum of electronic and thermal Enthalpies -841.691273 Eh
Sum of electronic and thermal Free Energies -841.757597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 4.1759 -0.0933 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9914 -100.0874 -132.3143 0.5602 5.6663 -2.0496

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