GENERAL INFO

Title: 000025712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 2 O 1
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: -792.465855720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6561 2.8264 0.0010 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3012 -66.2197 -84.9619 21.9897 -0.0086 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -792.465852621 Eh
Zero-point correction 0.144954 Eh
Thermal correction to Energy 0.156914 Eh
Thermal correction to Enthalpy 0.157858 Eh
Thermal correction to Gibbs Free Energy 0.106189 Eh
Sum of electronic and zero-point Energies -792.320899 Eh
Sum of electronic and thermal Energies -792.308938 Eh
Sum of electronic and thermal Enthalpies -792.307994 Eh
Sum of electronic and thermal Free Energies -792.359664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6902 -2.7818 -0.0005 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4538 -67.1908 -84.9619 -22.0319 0.0014 0.0003

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