GENERAL INFO

Title: 000015312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -707.791899770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5169 -0.8605 -1.4298 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3813 -63.5597 -76.6123 7.0847 7.5962 -1.9703

JOB |

Energies

Energy Value Units
SCF Done: -707.791886598 Eh
Zero-point correction 0.117074 Eh
Thermal correction to Energy 0.128314 Eh
Thermal correction to Enthalpy 0.129258 Eh
Thermal correction to Gibbs Free Energy 0.078976 Eh
Sum of electronic and zero-point Energies -707.674813 Eh
Sum of electronic and thermal Energies -707.663573 Eh
Sum of electronic and thermal Enthalpies -707.662629 Eh
Sum of electronic and thermal Free Energies -707.712910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4779 0.9483 1.3870 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0621 -63.6065 -77.0233 -7.2214 -7.0809 -3.0902

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