GENERAL INFO

Title: 000135620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -818.811829122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3700 -2.5879 0.0059 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5004 -89.7779 -120.1803 -8.9970 -4.3213 -4.1816

JOB |

Energies

Energy Value Units
SCF Done: -818.811847954 Eh
Zero-point correction 0.257790 Eh
Thermal correction to Energy 0.273034 Eh
Thermal correction to Enthalpy 0.273979 Eh
Thermal correction to Gibbs Free Energy 0.215554 Eh
Sum of electronic and zero-point Energies -818.554058 Eh
Sum of electronic and thermal Energies -818.538814 Eh
Sum of electronic and thermal Enthalpies -818.537869 Eh
Sum of electronic and thermal Free Energies -818.596294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0955 2.8129 0.0720 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5786 -87.7086 -121.2941 7.4161 3.6466 -1.5281

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