GENERAL INFO

Title: 000067766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 1 O 4
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: -747.025428042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3042 0.4096 2.3094 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7120 -64.2797 -84.4618 -1.5824 9.5129 3.0660

JOB |

Energies

Energy Value Units
SCF Done: -747.025364785 Eh
Zero-point correction 0.144817 Eh
Thermal correction to Energy 0.157477 Eh
Thermal correction to Enthalpy 0.158421 Eh
Thermal correction to Gibbs Free Energy 0.104394 Eh
Sum of electronic and zero-point Energies -746.880548 Eh
Sum of electronic and thermal Energies -746.867888 Eh
Sum of electronic and thermal Enthalpies -746.866944 Eh
Sum of electronic and thermal Free Energies -746.920971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2958 -0.2835 -2.3435 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6749 -64.0985 -84.9261 2.1319 -8.7639 1.9692

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