GENERAL INFO

Title: 000085423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 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: -2601.68275585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -0.1243 6.1466 6.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4598 -146.3679 -153.1579 -3.6424 0.0479 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2601.68267642 Eh
Zero-point correction 0.160487 Eh
Thermal correction to Energy 0.180091 Eh
Thermal correction to Enthalpy 0.181036 Eh
Thermal correction to Gibbs Free Energy 0.106442 Eh
Sum of electronic and zero-point Energies -2601.522190 Eh
Sum of electronic and thermal Energies -2601.502585 Eh
Sum of electronic and thermal Enthalpies -2601.501641 Eh
Sum of electronic and thermal Free Energies -2601.576234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1637 -6.1452 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0380 -143.7867 -152.7557 10.4625 -0.1240 -0.0366

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