GENERAL INFO

Title: 000136210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -758.433810834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0110 -1.1580 -0.8184 6.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9151 -74.9124 -68.3520 0.0713 1.8146 -1.2589

JOB |

Energies

Energy Value Units
SCF Done: -758.433846458 Eh
Zero-point correction 0.151467 Eh
Thermal correction to Energy 0.164567 Eh
Thermal correction to Enthalpy 0.165511 Eh
Thermal correction to Gibbs Free Energy 0.110450 Eh
Sum of electronic and zero-point Energies -758.282380 Eh
Sum of electronic and thermal Energies -758.269279 Eh
Sum of electronic and thermal Enthalpies -758.268335 Eh
Sum of electronic and thermal Free Energies -758.323397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0074 -1.1722 -0.8250 6.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6445 -75.0906 -68.2387 0.3035 1.7373 -0.6233

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