GENERAL INFO

Title: 000101658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -871.407896423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6109 3.6701 -2.9399 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8754 -82.9159 -86.4389 -0.5098 3.2986 -4.0173

JOB |

Energies

Energy Value Units
SCF Done: -871.407854126 Eh
Zero-point correction 0.146760 Eh
Thermal correction to Energy 0.159620 Eh
Thermal correction to Enthalpy 0.160564 Eh
Thermal correction to Gibbs Free Energy 0.106080 Eh
Sum of electronic and zero-point Energies -871.261094 Eh
Sum of electronic and thermal Energies -871.248234 Eh
Sum of electronic and thermal Enthalpies -871.247290 Eh
Sum of electronic and thermal Free Energies -871.301774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2121 4.1286 0.6029 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6446 -80.5882 -89.2982 2.7781 2.7460 0.7665

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