GENERAL INFO

Title: 000101359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82750
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: -711.141907330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5707 -0.9535 0.0544 1.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2540 -86.0589 -80.4147 -3.9700 0.1400 -0.1563

JOB |

Energies

Energy Value Units
SCF Done: -711.141908165 Eh
Zero-point correction 0.168540 Eh
Thermal correction to Energy 0.180715 Eh
Thermal correction to Enthalpy 0.181660 Eh
Thermal correction to Gibbs Free Energy 0.128462 Eh
Sum of electronic and zero-point Energies -710.973368 Eh
Sum of electronic and thermal Energies -710.961193 Eh
Sum of electronic and thermal Enthalpies -710.960249 Eh
Sum of electronic and thermal Free Energies -711.013446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -0.9569 0.0510 1.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4167 -86.0431 -80.4158 -3.9043 0.1199 -0.1802

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