GENERAL INFO

Title: 000160458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -481.358910770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -2.4019 0.0002 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5756 -39.3985 -54.1220 6.4602 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -481.358922383 Eh
Zero-point correction 0.097500 Eh
Thermal correction to Energy 0.105256 Eh
Thermal correction to Enthalpy 0.106200 Eh
Thermal correction to Gibbs Free Energy 0.065549 Eh
Sum of electronic and zero-point Energies -481.261422 Eh
Sum of electronic and thermal Energies -481.253667 Eh
Sum of electronic and thermal Enthalpies -481.252723 Eh
Sum of electronic and thermal Free Energies -481.293373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0997 2.3652 0.0002 2.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1299 -40.0668 -54.1223 7.0019 0.0003 0.0008

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