GENERAL INFO

Title: 000192584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 O 4 P 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: -1012.66265716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5263 2.1940 0.7854 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5091 -78.0045 -83.0697 6.3590 -15.4499 3.1757

JOB |

Energies

Energy Value Units
SCF Done: -1012.66265240 Eh
Zero-point correction 0.143501 Eh
Thermal correction to Energy 0.157426 Eh
Thermal correction to Enthalpy 0.158370 Eh
Thermal correction to Gibbs Free Energy 0.100622 Eh
Sum of electronic and zero-point Energies -1012.519151 Eh
Sum of electronic and thermal Energies -1012.505227 Eh
Sum of electronic and thermal Enthalpies -1012.504283 Eh
Sum of electronic and thermal Free Energies -1012.562031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 2.3105 -0.4136 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6292 -76.2268 -84.0777 -3.1629 -16.4588 -3.2243

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