GENERAL INFO

Title: 000113467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 O 6
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: -2829.39469865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -1.6461 3.4633 3.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1213 -170.0178 -166.6836 0.4027 -3.7938 7.0806

JOB |

Energies

Energy Value Units
SCF Done: -2829.39458502 Eh
Zero-point correction 0.215949 Eh
Thermal correction to Energy 0.240706 Eh
Thermal correction to Enthalpy 0.241650 Eh
Thermal correction to Gibbs Free Energy 0.154685 Eh
Sum of electronic and zero-point Energies -2829.178636 Eh
Sum of electronic and thermal Energies -2829.153879 Eh
Sum of electronic and thermal Enthalpies -2829.152935 Eh
Sum of electronic and thermal Free Energies -2829.239900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5220 2.8539 2.6484 3.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1490 -175.1488 -162.5203 3.6092 5.0927 -4.6073

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