GENERAL INFO

Title: 000207931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 F 3 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: -835.688363567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0090 -0.5760 0.0071 8.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8917 -82.2641 -82.2386 -0.7661 0.0148 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -835.688368286 Eh
Zero-point correction 0.186751 Eh
Thermal correction to Energy 0.199265 Eh
Thermal correction to Enthalpy 0.200210 Eh
Thermal correction to Gibbs Free Energy 0.147966 Eh
Sum of electronic and zero-point Energies -835.501618 Eh
Sum of electronic and thermal Energies -835.489103 Eh
Sum of electronic and thermal Enthalpies -835.488159 Eh
Sum of electronic and thermal Free Energies -835.540402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9977 0.7139 -0.0001 8.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5418 -82.2273 -82.2384 0.8936 -0.0015 0.0016

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