GENERAL INFO

Title: 000067845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -642.790349640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0731 0.7590 -1.0102 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2301 -56.4484 -59.6417 -0.9818 -1.2095 -3.4011

JOB |

Energies

Energy Value Units
SCF Done: -642.790351139 Eh
Zero-point correction 0.095766 Eh
Thermal correction to Energy 0.106208 Eh
Thermal correction to Enthalpy 0.107153 Eh
Thermal correction to Gibbs Free Energy 0.057569 Eh
Sum of electronic and zero-point Energies -642.694585 Eh
Sum of electronic and thermal Energies -642.684143 Eh
Sum of electronic and thermal Enthalpies -642.683199 Eh
Sum of electronic and thermal Free Energies -642.732782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1540 -0.4219 0.8666 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0799 -61.7442 -54.1100 1.6642 -0.0678 0.4754

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