GENERAL INFO

Title: 000283828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClF3NO2
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: -1579.70991468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1182 -0.1237 2.0337 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0657 -134.7581 -126.9739 5.4536 -5.7011 2.2790

JOB |

Energies

Energy Value Units
SCF Done: -1579.70984791 Eh
Zero-point correction 0.234560 Eh
Thermal correction to Energy 0.255527 Eh
Thermal correction to Enthalpy 0.256471 Eh
Thermal correction to Gibbs Free Energy 0.179914 Eh
Sum of electronic and zero-point Energies -1579.475287 Eh
Sum of electronic and thermal Energies -1579.454321 Eh
Sum of electronic and thermal Enthalpies -1579.453376 Eh
Sum of electronic and thermal Free Energies -1579.529934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0988 2.0662 -0.0401 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0013 -127.2259 -134.6553 6.7448 -6.4671 3.3440

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