GENERAL INFO

Title: 000069566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 O 3
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: -886.139767049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4080 4.4931 0.4527 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8696 -82.9850 -83.9232 4.5841 -0.0596 0.2266

JOB |

Energies

Energy Value Units
SCF Done: -886.139756384 Eh
Zero-point correction 0.112099 Eh
Thermal correction to Energy 0.124960 Eh
Thermal correction to Enthalpy 0.125904 Eh
Thermal correction to Gibbs Free Energy 0.070910 Eh
Sum of electronic and zero-point Energies -886.027657 Eh
Sum of electronic and thermal Energies -886.014797 Eh
Sum of electronic and thermal Enthalpies -886.013853 Eh
Sum of electronic and thermal Free Energies -886.068846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 4.5127 -0.0048 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0444 -82.8157 -83.9476 4.8323 -0.0060 -0.0117

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