GENERAL INFO

Title: 000149544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3
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: -896.100530768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8077 -2.8910 -0.6663 3.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6451 -104.2408 -127.8617 -13.8149 8.0979 -6.1463

JOB |

Energies

Energy Value Units
SCF Done: -896.100546073 Eh
Zero-point correction 0.290978 Eh
Thermal correction to Energy 0.308196 Eh
Thermal correction to Enthalpy 0.309140 Eh
Thermal correction to Gibbs Free Energy 0.245874 Eh
Sum of electronic and zero-point Energies -895.809568 Eh
Sum of electronic and thermal Energies -895.792351 Eh
Sum of electronic and thermal Enthalpies -895.791406 Eh
Sum of electronic and thermal Free Energies -895.854672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2289 1.9074 -0.9196 3.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3104 -93.0065 -129.6097 -1.5593 -3.3800 5.3448

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