GENERAL INFO

Title: 000076436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 O 2
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: -796.260034422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9982 2.1639 -0.8089 2.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6727 -84.8240 -83.8006 3.7620 4.2619 -4.4367

JOB |

Energies

Energy Value Units
SCF Done: -796.260016106 Eh
Zero-point correction 0.141786 Eh
Thermal correction to Energy 0.154915 Eh
Thermal correction to Enthalpy 0.155859 Eh
Thermal correction to Gibbs Free Energy 0.099890 Eh
Sum of electronic and zero-point Energies -796.118230 Eh
Sum of electronic and thermal Energies -796.105101 Eh
Sum of electronic and thermal Enthalpies -796.104157 Eh
Sum of electronic and thermal Free Energies -796.160126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1685 2.2845 1.0409 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4510 -76.2307 -83.2983 -12.4542 4.7731 2.4443

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