GENERAL INFO

Title: 000280515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3O3
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: -871.393381362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4397 1.0777 0.6761 1.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9763 -78.2787 -88.2074 -6.5261 -0.2524 2.5329

JOB |

Energies

Energy Value Units
SCF Done: -871.393387089 Eh
Zero-point correction 0.146326 Eh
Thermal correction to Energy 0.159361 Eh
Thermal correction to Enthalpy 0.160305 Eh
Thermal correction to Gibbs Free Energy 0.106077 Eh
Sum of electronic and zero-point Energies -871.247061 Eh
Sum of electronic and thermal Energies -871.234026 Eh
Sum of electronic and thermal Enthalpies -871.233082 Eh
Sum of electronic and thermal Free Energies -871.287310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4515 -1.1396 -0.5344 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3106 -78.2035 -88.8435 7.1099 -1.3403 0.9665

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