GENERAL INFO

Title: 000153583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -702.243493822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 -3.6384 -0.0270 4.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8924 -81.9890 -103.3861 -9.6890 -0.1720 0.3952

JOB |

Energies

Energy Value Units
SCF Done: -702.243540100 Eh
Zero-point correction 0.196775 Eh
Thermal correction to Energy 0.208453 Eh
Thermal correction to Enthalpy 0.209397 Eh
Thermal correction to Gibbs Free Energy 0.159340 Eh
Sum of electronic and zero-point Energies -702.046765 Eh
Sum of electronic and thermal Energies -702.035087 Eh
Sum of electronic and thermal Enthalpies -702.034143 Eh
Sum of electronic and thermal Free Energies -702.084200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3059 3.7217 -0.0011 4.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0049 -82.9511 -103.3935 9.8376 0.0000 0.0032

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