GENERAL INFO

Title: 000294860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl4O4
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: -2795.79927209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8221 -2.3618 2.8794 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4534 -178.1550 -176.3307 3.9600 7.9804 0.7905

JOB |

Energies

Energy Value Units
SCF Done: -2795.79929507 Eh
Zero-point correction 0.271347 Eh
Thermal correction to Energy 0.296673 Eh
Thermal correction to Enthalpy 0.297617 Eh
Thermal correction to Gibbs Free Energy 0.212007 Eh
Sum of electronic and zero-point Energies -2795.527949 Eh
Sum of electronic and thermal Energies -2795.502622 Eh
Sum of electronic and thermal Enthalpies -2795.501678 Eh
Sum of electronic and thermal Free Energies -2795.587288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 2.5652 -2.8310 4.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5899 -178.0158 -176.6935 -2.3320 -7.8644 -1.2242

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