GENERAL INFO

Title: 000298282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187636
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: -1571.38964574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 -0.1596 -4.6719 4.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2169 -94.8323 -105.3128 6.7494 7.0007 -4.9646

JOB |

Energies

Energy Value Units
SCF Done: -1571.38964525 Eh
Zero-point correction 0.223401 Eh
Thermal correction to Energy 0.240525 Eh
Thermal correction to Enthalpy 0.241469 Eh
Thermal correction to Gibbs Free Energy 0.174477 Eh
Sum of electronic and zero-point Energies -1571.166244 Eh
Sum of electronic and thermal Energies -1571.149120 Eh
Sum of electronic and thermal Enthalpies -1571.148176 Eh
Sum of electronic and thermal Free Energies -1571.215168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6576 0.9098 4.5878 4.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9939 -98.5980 -103.1154 -9.7280 -6.7635 -6.2696

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