GENERAL INFO

Title: 000059042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 F 4 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: -1814.38050971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2030 -1.5640 3.3888 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5833 -105.3596 -112.0355 1.3968 -3.8868 -2.5461

JOB |

Energies

Energy Value Units
SCF Done: -1814.38066618 Eh
Zero-point correction 0.128773 Eh
Thermal correction to Energy 0.145059 Eh
Thermal correction to Enthalpy 0.146003 Eh
Thermal correction to Gibbs Free Energy 0.084740 Eh
Sum of electronic and zero-point Energies -1814.251893 Eh
Sum of electronic and thermal Energies -1814.235607 Eh
Sum of electronic and thermal Enthalpies -1814.234663 Eh
Sum of electronic and thermal Free Energies -1814.295926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 -1.8254 -3.4742 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4841 -104.6766 -112.1589 -2.1446 -4.3553 3.4530

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