GENERAL INFO

Title: 000237411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClFO2
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: -1058.45843404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9746 0.0450 -0.7190 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7500 -77.5169 -82.1557 5.6324 7.6272 5.8205

JOB |

Energies

Energy Value Units
SCF Done: -1058.45845742 Eh
Zero-point correction 0.171219 Eh
Thermal correction to Energy 0.185121 Eh
Thermal correction to Enthalpy 0.186065 Eh
Thermal correction to Gibbs Free Energy 0.128747 Eh
Sum of electronic and zero-point Energies -1058.287239 Eh
Sum of electronic and thermal Energies -1058.273336 Eh
Sum of electronic and thermal Enthalpies -1058.272392 Eh
Sum of electronic and thermal Free Energies -1058.329710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9290 -0.0219 0.8872 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0172 -76.4081 -83.5899 -6.5901 6.0252 -4.9141

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