GENERAL INFO

Title: 000067778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 4 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: -872.103084563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 -3.9543 0.0010 4.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1382 -75.2062 -77.7275 -0.7416 -0.0134 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -872.103084881 Eh
Zero-point correction 0.094365 Eh
Thermal correction to Energy 0.104489 Eh
Thermal correction to Enthalpy 0.105433 Eh
Thermal correction to Gibbs Free Energy 0.058075 Eh
Sum of electronic and zero-point Energies -872.008720 Eh
Sum of electronic and thermal Energies -871.998596 Eh
Sum of electronic and thermal Enthalpies -871.997651 Eh
Sum of electronic and thermal Free Energies -872.045010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6670 3.9811 -0.0007 4.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3435 -74.9699 -77.7276 1.3440 0.0007 -0.0005

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