GENERAL INFO

Title: 000298220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2O4
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: -1572.53413762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4792 1.1232 -0.6425 3.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0353 -100.3652 -99.9641 -2.6972 -3.5518 0.4299

JOB |

Energies

Energy Value Units
SCF Done: -1572.53416965 Eh
Zero-point correction 0.245808 Eh
Thermal correction to Energy 0.263614 Eh
Thermal correction to Enthalpy 0.264558 Eh
Thermal correction to Gibbs Free Energy 0.199034 Eh
Sum of electronic and zero-point Energies -1572.288362 Eh
Sum of electronic and thermal Energies -1572.270556 Eh
Sum of electronic and thermal Enthalpies -1572.269611 Eh
Sum of electronic and thermal Free Energies -1572.335136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7852 -2.2109 1.0644 3.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9343 -100.7520 -99.9904 -3.3047 -1.3384 -2.3191

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