GENERAL INFO

Title: 000069876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -560.800680888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -2.4922 0.8929 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7929 -64.6997 -70.9655 -7.7030 3.3197 -1.1622

JOB |

Energies

Energy Value Units
SCF Done: -560.800659464 Eh
Zero-point correction 0.161018 Eh
Thermal correction to Energy 0.170575 Eh
Thermal correction to Enthalpy 0.171520 Eh
Thermal correction to Gibbs Free Energy 0.125334 Eh
Sum of electronic and zero-point Energies -560.639642 Eh
Sum of electronic and thermal Energies -560.630084 Eh
Sum of electronic and thermal Enthalpies -560.629140 Eh
Sum of electronic and thermal Free Energies -560.675325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9073 -2.6407 0.0597 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7226 -64.9768 -70.8977 -8.5029 0.1477 0.1408

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