GENERAL INFO

Title: 000009728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 1 O 2
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: -483.739817461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0201 -0.4862 -0.0041 0.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4221 -60.2612 -52.2733 9.5501 0.0185 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -483.739815292 Eh
Zero-point correction 0.140656 Eh
Thermal correction to Energy 0.150984 Eh
Thermal correction to Enthalpy 0.151928 Eh
Thermal correction to Gibbs Free Energy 0.103361 Eh
Sum of electronic and zero-point Energies -483.599159 Eh
Sum of electronic and thermal Energies -483.588832 Eh
Sum of electronic and thermal Enthalpies -483.587887 Eh
Sum of electronic and thermal Free Energies -483.636454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 0.4863 0.0049 0.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3520 -60.2731 -52.2733 -9.4769 -0.0174 -0.0005

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