GENERAL INFO

Title: 000118342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93122
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: -796.272878686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1804 -1.3286 1.0486 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3992 -78.7330 -78.3527 4.1247 1.0055 -0.2554

JOB |

Energies

Energy Value Units
SCF Done: -796.272903631 Eh
Zero-point correction 0.143355 Eh
Thermal correction to Energy 0.156065 Eh
Thermal correction to Enthalpy 0.157010 Eh
Thermal correction to Gibbs Free Energy 0.100683 Eh
Sum of electronic and zero-point Energies -796.129549 Eh
Sum of electronic and thermal Energies -796.116838 Eh
Sum of electronic and thermal Enthalpies -796.115894 Eh
Sum of electronic and thermal Free Energies -796.172221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1269 -1.7628 -0.4466 4.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6028 -78.0688 -78.4233 -3.6135 2.1323 0.1094

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