GENERAL INFO

Title: 000161031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1613.00036936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6901 0.0002 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8378 -121.1663 -103.3666 0.0040 -3.8897 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1613.00036337 Eh
Zero-point correction 0.296146 Eh
Thermal correction to Energy 0.316435 Eh
Thermal correction to Enthalpy 0.317379 Eh
Thermal correction to Gibbs Free Energy 0.241514 Eh
Sum of electronic and zero-point Energies -1612.704218 Eh
Sum of electronic and thermal Energies -1612.683929 Eh
Sum of electronic and thermal Enthalpies -1612.682984 Eh
Sum of electronic and thermal Free Energies -1612.758849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6901 0.0000 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8066 -120.8444 -103.3980 0.0004 4.0535 0.0000

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