GENERAL INFO

Title: 000009707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 O 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: -406.213408787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 -0.4732 -0.0001 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4748 -45.0243 -48.8217 0.0638 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -406.213407851 Eh
Zero-point correction 0.094040 Eh
Thermal correction to Energy 0.100508 Eh
Thermal correction to Enthalpy 0.101452 Eh
Thermal correction to Gibbs Free Energy 0.063626 Eh
Sum of electronic and zero-point Energies -406.119368 Eh
Sum of electronic and thermal Energies -406.112900 Eh
Sum of electronic and thermal Enthalpies -406.111956 Eh
Sum of electronic and thermal Free Energies -406.149782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1595 0.4635 0.0001 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2824 -45.0374 -48.8217 -0.0398 -0.0004 -0.0001

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