GENERAL INFO

Title: 000079869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50997
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: -665.392027400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 1.3037 0.0148 1.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7657 -75.0821 -101.5512 -4.8152 -0.0082 0.1204

JOB |

Energies

Energy Value Units
SCF Done: -665.392029200 Eh
Zero-point correction 0.212454 Eh
Thermal correction to Energy 0.224437 Eh
Thermal correction to Enthalpy 0.225382 Eh
Thermal correction to Gibbs Free Energy 0.174095 Eh
Sum of electronic and zero-point Energies -665.179575 Eh
Sum of electronic and thermal Energies -665.167592 Eh
Sum of electronic and thermal Enthalpies -665.166648 Eh
Sum of electronic and thermal Free Energies -665.217934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2548 -1.3048 0.0049 1.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7373 -75.0797 -101.5512 -4.8662 -0.0081 0.0145

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