GENERAL INFO

Title: 000230733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11F3N2O4
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: -1020.29122754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7506 0.4057 -0.8322 1.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5446 -85.7500 -104.5653 -19.7531 1.5066 0.6829

JOB |

Energies

Energy Value Units
SCF Done: -1020.29116131 Eh
Zero-point correction 0.199778 Eh
Thermal correction to Energy 0.218336 Eh
Thermal correction to Enthalpy 0.219280 Eh
Thermal correction to Gibbs Free Energy 0.148813 Eh
Sum of electronic and zero-point Energies -1020.091383 Eh
Sum of electronic and thermal Energies -1020.072825 Eh
Sum of electronic and thermal Enthalpies -1020.071881 Eh
Sum of electronic and thermal Free Energies -1020.142348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6995 0.4959 -0.8873 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2397 -85.3760 -103.4731 -18.5682 -1.3036 5.3598

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