GENERAL INFO

Title: 000188499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClF3O4
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: -1674.69107391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 0.8618 -1.0178 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2403 -131.9515 -141.0796 -7.2423 4.1987 -5.3312

JOB |

Energies

Energy Value Units
SCF Done: -1674.69103049 Eh
Zero-point correction 0.225953 Eh
Thermal correction to Energy 0.246420 Eh
Thermal correction to Enthalpy 0.247364 Eh
Thermal correction to Gibbs Free Energy 0.174278 Eh
Sum of electronic and zero-point Energies -1674.465077 Eh
Sum of electronic and thermal Energies -1674.444611 Eh
Sum of electronic and thermal Enthalpies -1674.443667 Eh
Sum of electronic and thermal Free Energies -1674.516753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6434 0.6964 1.1595 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5080 -135.2165 -138.9248 10.4999 5.9495 6.4038

Report data Creative Commons License
This HTML file Creative Commons License