GENERAL INFO

Title: 000007376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 O 1
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: -643.801233314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9793 -2.0796 -0.0043 5.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5399 -59.9150 -66.2769 1.0976 0.0081 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -643.801238671 Eh
Zero-point correction 0.105412 Eh
Thermal correction to Energy 0.113992 Eh
Thermal correction to Enthalpy 0.114936 Eh
Thermal correction to Gibbs Free Energy 0.071772 Eh
Sum of electronic and zero-point Energies -643.695827 Eh
Sum of electronic and thermal Energies -643.687247 Eh
Sum of electronic and thermal Enthalpies -643.686303 Eh
Sum of electronic and thermal Free Energies -643.729467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9613 2.1222 -0.0007 5.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6862 -59.7288 -66.2770 1.5338 0.0006 0.0005

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