GENERAL INFO

Title: 000140240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 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: -946.505181969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2704 -1.7825 -0.0020 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8756 -112.6213 -89.5864 -4.9588 0.0020 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -946.505153974 Eh
Zero-point correction 0.148523 Eh
Thermal correction to Energy 0.162525 Eh
Thermal correction to Enthalpy 0.163469 Eh
Thermal correction to Gibbs Free Energy 0.106732 Eh
Sum of electronic and zero-point Energies -946.356631 Eh
Sum of electronic and thermal Energies -946.342629 Eh
Sum of electronic and thermal Enthalpies -946.341685 Eh
Sum of electronic and thermal Free Energies -946.398422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5987 0.9605 0.0011 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7622 -112.6633 -89.5865 -3.6785 -0.0010 0.0080

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