GENERAL INFO

Title: 000105746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 O 2
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: -1457.93937954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6290 -99.8870 -98.2167 17.4858 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1457.93934521 Eh
Zero-point correction 0.197890 Eh
Thermal correction to Energy 0.213214 Eh
Thermal correction to Enthalpy 0.214158 Eh
Thermal correction to Gibbs Free Energy 0.154257 Eh
Sum of electronic and zero-point Energies -1457.741455 Eh
Sum of electronic and thermal Energies -1457.726132 Eh
Sum of electronic and thermal Enthalpies -1457.725187 Eh
Sum of electronic and thermal Free Energies -1457.785088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4921 -97.0238 -98.2209 -19.0080 -0.0003 0.0005

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