GENERAL INFO

Title: 000002457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/241
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: -627.294391957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 -1.2740 0.0080 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1620 -79.5600 -91.4805 8.9025 -0.0141 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -627.294395318 Eh
Zero-point correction 0.205727 Eh
Thermal correction to Energy 0.217394 Eh
Thermal correction to Enthalpy 0.218339 Eh
Thermal correction to Gibbs Free Energy 0.167179 Eh
Sum of electronic and zero-point Energies -627.088669 Eh
Sum of electronic and thermal Energies -627.077001 Eh
Sum of electronic and thermal Enthalpies -627.076057 Eh
Sum of electronic and thermal Free Energies -627.127216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1482 -1.2897 0.0075 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6710 -79.8610 -91.4804 8.6434 -0.0115 -0.0143

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