GENERAL INFO

Title: 000292990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4Cl6O4
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: -3595.60118190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3569 0.0000 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1075 -163.1774 -182.8635 -0.0002 13.5570 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3595.60113658 Eh
Zero-point correction 0.145150 Eh
Thermal correction to Energy 0.168983 Eh
Thermal correction to Enthalpy 0.169927 Eh
Thermal correction to Gibbs Free Energy 0.085935 Eh
Sum of electronic and zero-point Energies -3595.455986 Eh
Sum of electronic and thermal Energies -3595.432154 Eh
Sum of electronic and thermal Enthalpies -3595.431210 Eh
Sum of electronic and thermal Free Energies -3595.515202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3570 0.0000 1.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7345 -162.9475 -184.2360 0.0000 13.1374 0.0001

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