GENERAL INFO

Title: 000006051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -627.259010262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3788 -0.1388 0.0909 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9483 -76.6074 -94.9003 -0.6671 1.1243 -0.5730

JOB |

Energies

Energy Value Units
SCF Done: -627.258990528 Eh
Zero-point correction 0.203302 Eh
Thermal correction to Energy 0.215842 Eh
Thermal correction to Enthalpy 0.216786 Eh
Thermal correction to Gibbs Free Energy 0.163391 Eh
Sum of electronic and zero-point Energies -627.055688 Eh
Sum of electronic and thermal Energies -627.043149 Eh
Sum of electronic and thermal Enthalpies -627.042205 Eh
Sum of electronic and thermal Free Energies -627.095599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3734 -0.2724 0.0046 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6176 -76.5176 -94.9417 1.6880 -0.0211 -0.0010

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