GENERAL INFO

Title: 000044086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -712.317015901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9723 0.7239 -1.1004 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5222 -82.7640 -85.0864 -13.1873 -6.1146 0.9852

JOB |

Energies

Energy Value Units
SCF Done: -712.317032230 Eh
Zero-point correction 0.192275 Eh
Thermal correction to Energy 0.205781 Eh
Thermal correction to Enthalpy 0.206725 Eh
Thermal correction to Gibbs Free Energy 0.149963 Eh
Sum of electronic and zero-point Energies -712.124758 Eh
Sum of electronic and thermal Energies -712.111252 Eh
Sum of electronic and thermal Enthalpies -712.110307 Eh
Sum of electronic and thermal Free Energies -712.167069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9871 -0.7034 -1.0587 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2824 -82.4034 -85.0301 -13.5550 5.2246 -1.2060

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