GENERAL INFO

Title: 000230496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3
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: -896.000166099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5725 4.6547 -2.8776 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1844 -121.8741 -129.6865 5.4903 -13.8645 4.6752

JOB |

Energies

Energy Value Units
SCF Done: -896.000144969 Eh
Zero-point correction 0.286906 Eh
Thermal correction to Energy 0.305238 Eh
Thermal correction to Enthalpy 0.306182 Eh
Thermal correction to Gibbs Free Energy 0.238601 Eh
Sum of electronic and zero-point Energies -895.713239 Eh
Sum of electronic and thermal Energies -895.694907 Eh
Sum of electronic and thermal Enthalpies -895.693963 Eh
Sum of electronic and thermal Free Energies -895.761543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9455 5.0509 -2.4525 5.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1837 -124.9974 -129.0467 6.0727 -12.3178 6.9034

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