GENERAL INFO

Title: 000181126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 F 3 N 2 O 2
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: -1443.48650606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 1.6904 1.6719 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6541 -118.9875 -117.2720 9.8819 10.3401 0.8380

JOB |

Energies

Energy Value Units
SCF Done: -1443.48648496 Eh
Zero-point correction 0.198803 Eh
Thermal correction to Energy 0.217587 Eh
Thermal correction to Enthalpy 0.218532 Eh
Thermal correction to Gibbs Free Energy 0.147998 Eh
Sum of electronic and zero-point Energies -1443.287682 Eh
Sum of electronic and thermal Energies -1443.268898 Eh
Sum of electronic and thermal Enthalpies -1443.267953 Eh
Sum of electronic and thermal Free Energies -1443.338487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 2.3644 0.4715 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4079 -117.4294 -118.5001 13.1548 0.1706 0.9386

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