GENERAL INFO

Title: 000032006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 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: -964.035164677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 1.5885 -2.8941 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8226 -100.5696 -106.1553 -12.3359 -6.4893 6.4158

JOB |

Energies

Energy Value Units
SCF Done: -964.035133707 Eh
Zero-point correction 0.207447 Eh
Thermal correction to Energy 0.223818 Eh
Thermal correction to Enthalpy 0.224762 Eh
Thermal correction to Gibbs Free Energy 0.159370 Eh
Sum of electronic and zero-point Energies -963.827687 Eh
Sum of electronic and thermal Energies -963.811316 Eh
Sum of electronic and thermal Enthalpies -963.810372 Eh
Sum of electronic and thermal Free Energies -963.875764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 0.7910 3.2221 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0097 -97.3711 -109.4288 12.8577 -2.9003 -4.4328

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