GENERAL INFO

Title: 000239321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl2FNO
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: -1769.18058047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8311 4.8439 2.6653 5.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3608 -133.2494 -147.6838 -10.3658 -0.9229 8.6327

JOB |

Energies

Energy Value Units
SCF Done: -1769.18073439 Eh
Zero-point correction 0.306565 Eh
Thermal correction to Energy 0.327174 Eh
Thermal correction to Enthalpy 0.328118 Eh
Thermal correction to Gibbs Free Energy 0.253836 Eh
Sum of electronic and zero-point Energies -1768.874169 Eh
Sum of electronic and thermal Energies -1768.853560 Eh
Sum of electronic and thermal Enthalpies -1768.852616 Eh
Sum of electronic and thermal Free Energies -1768.926898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4538 -4.3513 -3.5877 5.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5443 -135.2205 -143.2714 6.5982 0.0558 11.6308

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