GENERAL INFO

Title: 000096733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -665.377649240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 1.8278 -0.0006 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8263 -84.3078 -98.4558 -3.3752 -0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -665.377639791 Eh
Zero-point correction 0.210768 Eh
Thermal correction to Energy 0.223373 Eh
Thermal correction to Enthalpy 0.224317 Eh
Thermal correction to Gibbs Free Energy 0.170157 Eh
Sum of electronic and zero-point Energies -665.166872 Eh
Sum of electronic and thermal Energies -665.154267 Eh
Sum of electronic and thermal Enthalpies -665.153322 Eh
Sum of electronic and thermal Free Energies -665.207483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5414 1.7884 0.0006 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2460 -84.3328 -98.4558 3.7874 -0.0008 0.0016

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