GENERAL INFO

Title: 000018365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -516.295773639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 0.0496 1.5776 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6549 -54.4524 -41.4743 -0.1987 4.1615 0.1226

JOB |

Energies

Energy Value Units
SCF Done: -516.295771717 Eh
Zero-point correction 0.065459 Eh
Thermal correction to Energy 0.073479 Eh
Thermal correction to Enthalpy 0.074423 Eh
Thermal correction to Gibbs Free Energy 0.031128 Eh
Sum of electronic and zero-point Energies -516.230313 Eh
Sum of electronic and thermal Energies -516.222293 Eh
Sum of electronic and thermal Enthalpies -516.221349 Eh
Sum of electronic and thermal Free Energies -516.264643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0460 -0.6203 1.2783 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2907 -52.4313 -41.3548 0.1165 4.8810 -4.8283

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