GENERAL INFO

Title: 000137079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 7 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: -1158.39601916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5484 -1.1458 -0.3624 4.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6793 -98.9782 -104.7782 -0.8306 -2.3767 0.0453

JOB |

Energies

Energy Value Units
SCF Done: -1158.39598605 Eh
Zero-point correction 0.168700 Eh
Thermal correction to Energy 0.187313 Eh
Thermal correction to Enthalpy 0.188257 Eh
Thermal correction to Gibbs Free Energy 0.118607 Eh
Sum of electronic and zero-point Energies -1158.227286 Eh
Sum of electronic and thermal Energies -1158.208673 Eh
Sum of electronic and thermal Enthalpies -1158.207729 Eh
Sum of electronic and thermal Free Energies -1158.277379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5744 1.0874 -0.1435 4.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2591 -100.4367 -103.3445 2.2221 1.2776 -2.6133

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