GENERAL INFO

Title: 000092550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -2684.88454537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.1751 6.1285 6.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6136 -161.7832 -164.2473 -19.6655 0.6410 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -2684.88444322 Eh
Zero-point correction 0.300491 Eh
Thermal correction to Energy 0.327327 Eh
Thermal correction to Enthalpy 0.328271 Eh
Thermal correction to Gibbs Free Energy 0.237201 Eh
Sum of electronic and zero-point Energies -2684.583952 Eh
Sum of electronic and thermal Energies -2684.557116 Eh
Sum of electronic and thermal Enthalpies -2684.556172 Eh
Sum of electronic and thermal Free Energies -2684.647242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.0099 -6.1313 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4980 -156.8899 -161.6583 17.6180 0.0424 -0.0419

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