GENERAL INFO

Title: 000183583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 F 3 N 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: -1616.78582351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9493 -0.7800 -1.6041 6.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4404 -144.4179 -141.5411 12.8397 -6.8670 -1.8178

JOB |

Energies

Energy Value Units
SCF Done: -1616.78583700 Eh
Zero-point correction 0.234345 Eh
Thermal correction to Energy 0.254842 Eh
Thermal correction to Enthalpy 0.255786 Eh
Thermal correction to Gibbs Free Energy 0.183009 Eh
Sum of electronic and zero-point Energies -1616.551492 Eh
Sum of electronic and thermal Energies -1616.530995 Eh
Sum of electronic and thermal Enthalpies -1616.530051 Eh
Sum of electronic and thermal Free Energies -1616.602828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9883 0.3611 -1.6066 6.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1495 -145.0127 -141.8667 13.0940 5.2654 1.9919

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