GENERAL INFO

Title: 000182906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113660
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: -792.443393642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 0.6454 -0.5697 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3184 -83.5325 -81.0929 8.4147 3.8239 -7.8695

JOB |

Energies

Energy Value Units
SCF Done: -792.443397161 Eh
Zero-point correction 0.144223 Eh
Thermal correction to Energy 0.156832 Eh
Thermal correction to Enthalpy 0.157777 Eh
Thermal correction to Gibbs Free Energy 0.102820 Eh
Sum of electronic and zero-point Energies -792.299174 Eh
Sum of electronic and thermal Energies -792.286565 Eh
Sum of electronic and thermal Enthalpies -792.285621 Eh
Sum of electronic and thermal Free Energies -792.340578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1614 -0.0163 -0.8674 0.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4516 -89.4506 -75.0454 9.0009 -3.3555 2.5531

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