GENERAL INFO

Title: 000221793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2O4
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: -1571.39867363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.0085 -0.0365 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7548 -106.4716 -98.2785 -0.0022 0.5202 -0.0866

JOB |

Energies

Energy Value Units
SCF Done: -1571.39867368 Eh
Zero-point correction 0.222538 Eh
Thermal correction to Energy 0.239059 Eh
Thermal correction to Enthalpy 0.240004 Eh
Thermal correction to Gibbs Free Energy 0.172815 Eh
Sum of electronic and zero-point Energies -1571.176136 Eh
Sum of electronic and thermal Energies -1571.159614 Eh
Sum of electronic and thermal Enthalpies -1571.158670 Eh
Sum of electronic and thermal Free Energies -1571.225859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0087 0.0051 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7564 -107.0765 -98.2759 0.0004 0.3979 -0.0054

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