GENERAL INFO

Title: 000260648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10F2O4
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: -772.451542820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 4.2339 -1.0112 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5816 -76.8457 -80.6658 0.8915 -0.1395 -1.3693

JOB |

Energies

Energy Value Units
SCF Done: -772.451559501 Eh
Zero-point correction 0.167413 Eh
Thermal correction to Energy 0.182486 Eh
Thermal correction to Enthalpy 0.183430 Eh
Thermal correction to Gibbs Free Energy 0.122416 Eh
Sum of electronic and zero-point Energies -772.284147 Eh
Sum of electronic and thermal Energies -772.269074 Eh
Sum of electronic and thermal Enthalpies -772.268129 Eh
Sum of electronic and thermal Free Energies -772.329144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7902 -4.2987 0.3283 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2257 -78.6226 -80.7382 2.4107 -3.9720 0.5204

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