GENERAL INFO

Title: 000137184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -758.175036565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1865 -1.0616 -0.2151 2.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5213 -69.0341 -73.4478 5.1307 1.6460 -1.7773

JOB |

Energies

Energy Value Units
SCF Done: -758.175083659 Eh
Zero-point correction 0.136973 Eh
Thermal correction to Energy 0.148990 Eh
Thermal correction to Enthalpy 0.149935 Eh
Thermal correction to Gibbs Free Energy 0.096848 Eh
Sum of electronic and zero-point Energies -758.038111 Eh
Sum of electronic and thermal Energies -758.026093 Eh
Sum of electronic and thermal Enthalpies -758.025149 Eh
Sum of electronic and thermal Free Energies -758.078236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1523 -1.0007 0.5664 2.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3715 -68.2680 -73.9221 -4.0988 2.6713 0.1265

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