GENERAL INFO

Title: 000067865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 N 2 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: -828.263493338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9828 6.3002 -0.0098 6.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8693 -72.6614 -81.4735 11.4998 -0.0298 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -828.263497081 Eh
Zero-point correction 0.120207 Eh
Thermal correction to Energy 0.131278 Eh
Thermal correction to Enthalpy 0.132222 Eh
Thermal correction to Gibbs Free Energy 0.082942 Eh
Sum of electronic and zero-point Energies -828.143290 Eh
Sum of electronic and thermal Energies -828.132219 Eh
Sum of electronic and thermal Enthalpies -828.131275 Eh
Sum of electronic and thermal Free Energies -828.180555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1161 6.2567 -0.0082 6.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1108 -72.7574 -81.4738 12.3102 -0.0337 -0.0092

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