GENERAL INFO

Title: 000083116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 O 4
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: -1534.48885721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 -3.4215 -0.0507 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4257 -104.2140 -91.3649 16.6144 -5.6279 3.7580

JOB |

Energies

Energy Value Units
SCF Done: -1534.48885322 Eh
Zero-point correction 0.239627 Eh
Thermal correction to Energy 0.257362 Eh
Thermal correction to Enthalpy 0.258306 Eh
Thermal correction to Gibbs Free Energy 0.188971 Eh
Sum of electronic and zero-point Energies -1534.249227 Eh
Sum of electronic and thermal Energies -1534.231491 Eh
Sum of electronic and thermal Enthalpies -1534.230547 Eh
Sum of electronic and thermal Free Energies -1534.299883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2698 -3.4180 0.0502 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2464 -102.6817 -91.0300 -17.1557 -4.6985 -3.2909

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