GENERAL INFO

Title: 000261962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F3N2O
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: -753.179773706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7817 -0.4631 0.0454 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2381 -74.9877 -75.6772 -5.3314 0.0255 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -753.179746275 Eh
Zero-point correction 0.116509 Eh
Thermal correction to Energy 0.127598 Eh
Thermal correction to Enthalpy 0.128542 Eh
Thermal correction to Gibbs Free Energy 0.077403 Eh
Sum of electronic and zero-point Energies -753.063237 Eh
Sum of electronic and thermal Energies -753.052149 Eh
Sum of electronic and thermal Enthalpies -753.051204 Eh
Sum of electronic and thermal Free Energies -753.102343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7651 -0.6121 -0.0097 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0899 -75.3231 -75.6760 5.0019 0.0387 0.0016

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