GENERAL INFO

Title: 000032213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 F 3 N 1 O 2
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: -776.561451617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 0.0781 -0.8471 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3129 -79.2472 -76.4131 -4.1836 -11.3733 1.8918

JOB |

Energies

Energy Value Units
SCF Done: -776.561417059 Eh
Zero-point correction 0.168586 Eh
Thermal correction to Energy 0.181438 Eh
Thermal correction to Enthalpy 0.182383 Eh
Thermal correction to Gibbs Free Energy 0.126878 Eh
Sum of electronic and zero-point Energies -776.392831 Eh
Sum of electronic and thermal Energies -776.379979 Eh
Sum of electronic and thermal Enthalpies -776.379035 Eh
Sum of electronic and thermal Free Energies -776.434539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8976 -0.2148 -0.6756 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0461 -77.0429 -76.6627 -8.1696 -8.6408 3.1917

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