GENERAL INFO

Title: 000230078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9FO3
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: -558.889895395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2756 2.9477 -0.7679 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4981 -70.3358 -59.0290 -5.8547 -1.6502 3.6507

JOB |

Energies

Energy Value Units
SCF Done: -558.889900016 Eh
Zero-point correction 0.143808 Eh
Thermal correction to Energy 0.155368 Eh
Thermal correction to Enthalpy 0.156312 Eh
Thermal correction to Gibbs Free Energy 0.104838 Eh
Sum of electronic and zero-point Energies -558.746092 Eh
Sum of electronic and thermal Energies -558.734532 Eh
Sum of electronic and thermal Enthalpies -558.733588 Eh
Sum of electronic and thermal Free Energies -558.785062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7796 -2.2469 -1.6399 3.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2760 -63.9339 -61.8865 5.7563 8.2306 -4.6488

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