GENERAL INFO

Title: 000207934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 5 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: -1073.27208515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 0.1709 -0.0001 0.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2844 -99.7528 -98.9742 0.1960 -0.0987 -0.0930

JOB |

Energies

Energy Value Units
SCF Done: -1073.27198454 Eh
Zero-point correction 0.198865 Eh
Thermal correction to Energy 0.214908 Eh
Thermal correction to Enthalpy 0.215852 Eh
Thermal correction to Gibbs Free Energy 0.155623 Eh
Sum of electronic and zero-point Energies -1073.073119 Eh
Sum of electronic and thermal Energies -1073.057077 Eh
Sum of electronic and thermal Enthalpies -1073.056133 Eh
Sum of electronic and thermal Free Energies -1073.116362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 -0.1662 0.0140 0.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2460 -99.7661 -98.9613 -0.1163 0.0421 -0.0132

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