GENERAL INFO

Title: 000059093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 F 12 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: -2227.97729162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6294 0.7061 0.7930 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6090 -153.1153 -146.2335 1.5340 -3.7272 -2.7052

JOB |

Energies

Energy Value Units
SCF Done: -2227.97717404 Eh
Zero-point correction 0.149350 Eh
Thermal correction to Energy 0.174698 Eh
Thermal correction to Enthalpy 0.175642 Eh
Thermal correction to Gibbs Free Energy 0.092862 Eh
Sum of electronic and zero-point Energies -2227.827824 Eh
Sum of electronic and thermal Energies -2227.802476 Eh
Sum of electronic and thermal Enthalpies -2227.801532 Eh
Sum of electronic and thermal Free Energies -2227.884312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 0.4619 -1.0199 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5731 -151.9544 -147.1841 -0.9687 -2.2444 3.6806

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