GENERAL INFO

Title: 000243582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClF3NO
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: -1235.79949458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4506 3.8688 -0.0106 5.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8031 -96.8422 -95.1708 -6.9004 0.0090 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1235.79947130 Eh
Zero-point correction 0.145625 Eh
Thermal correction to Energy 0.159201 Eh
Thermal correction to Enthalpy 0.160146 Eh
Thermal correction to Gibbs Free Energy 0.103062 Eh
Sum of electronic and zero-point Energies -1235.653846 Eh
Sum of electronic and thermal Energies -1235.640270 Eh
Sum of electronic and thermal Enthalpies -1235.639326 Eh
Sum of electronic and thermal Free Energies -1235.696409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9785 3.1610 -0.0003 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6183 -95.2960 -95.1712 -9.7632 0.0009 -0.0015

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