GENERAL INFO

Title: 000022577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1853.62382719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8741 1.1604 2.1019 7.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4058 -118.6376 -114.6527 5.7484 3.4057 5.0663

JOB |

Energies

Energy Value Units
SCF Done: -1853.62383538 Eh
Zero-point correction 0.154256 Eh
Thermal correction to Energy 0.172875 Eh
Thermal correction to Enthalpy 0.173819 Eh
Thermal correction to Gibbs Free Energy 0.104801 Eh
Sum of electronic and zero-point Energies -1853.469579 Eh
Sum of electronic and thermal Energies -1853.450961 Eh
Sum of electronic and thermal Enthalpies -1853.450017 Eh
Sum of electronic and thermal Free Energies -1853.519034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0201 -1.5280 -1.1835 7.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2534 -115.8079 -118.6042 -7.3948 1.0981 4.4024

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