GENERAL INFO

Title: 000242736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClFNO2
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: -1151.86407052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3290 0.7132 -0.1890 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7912 -96.3019 -95.4400 10.9183 1.1594 0.2125

JOB |

Energies

Energy Value Units
SCF Done: -1151.86406120 Eh
Zero-point correction 0.194392 Eh
Thermal correction to Energy 0.209528 Eh
Thermal correction to Enthalpy 0.210472 Eh
Thermal correction to Gibbs Free Energy 0.150881 Eh
Sum of electronic and zero-point Energies -1151.669669 Eh
Sum of electronic and thermal Energies -1151.654533 Eh
Sum of electronic and thermal Enthalpies -1151.653589 Eh
Sum of electronic and thermal Free Energies -1151.713180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3724 0.5813 0.0273 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8929 -94.8189 -95.5658 -11.1647 0.6776 0.3473

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