GENERAL INFO

Title: 000044080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 1 O 3
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: -711.106981084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 -2.1198 0.0114 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1311 -84.3417 -80.1719 -19.3642 0.0148 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -711.106984593 Eh
Zero-point correction 0.168096 Eh
Thermal correction to Energy 0.180550 Eh
Thermal correction to Enthalpy 0.181494 Eh
Thermal correction to Gibbs Free Energy 0.126193 Eh
Sum of electronic and zero-point Energies -710.938889 Eh
Sum of electronic and thermal Energies -710.926435 Eh
Sum of electronic and thermal Enthalpies -710.925491 Eh
Sum of electronic and thermal Free Energies -710.980791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8241 2.1353 0.0128 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0744 -84.6629 -80.1719 -18.8374 -0.0257 -0.0090

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