GENERAL INFO

Title: 000067870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -811.760923933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1774 0.5428 1.4449 6.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7427 -81.0687 -89.4858 -12.4657 -6.4429 3.5188

JOB |

Energies

Energy Value Units
SCF Done: -811.760903175 Eh
Zero-point correction 0.181915 Eh
Thermal correction to Energy 0.196771 Eh
Thermal correction to Enthalpy 0.197716 Eh
Thermal correction to Gibbs Free Energy 0.136851 Eh
Sum of electronic and zero-point Energies -811.578988 Eh
Sum of electronic and thermal Energies -811.564132 Eh
Sum of electronic and thermal Enthalpies -811.563188 Eh
Sum of electronic and thermal Free Energies -811.624052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2545 1.1882 -0.1093 6.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3719 -79.6855 -90.1832 13.1723 -0.4143 0.1598

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