GENERAL INFO

Title: 000101094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1459.11551904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1526 -2.2432 1.8015 3.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2465 -97.0797 -100.4756 -7.5274 -1.0300 -0.1969

JOB |

Energies

Energy Value Units
SCF Done: -1459.11554215 Eh
Zero-point correction 0.217903 Eh
Thermal correction to Energy 0.234600 Eh
Thermal correction to Enthalpy 0.235544 Eh
Thermal correction to Gibbs Free Energy 0.171281 Eh
Sum of electronic and zero-point Energies -1458.897640 Eh
Sum of electronic and thermal Energies -1458.880943 Eh
Sum of electronic and thermal Enthalpies -1458.879998 Eh
Sum of electronic and thermal Free Energies -1458.944261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5556 1.5461 -1.9973 3.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1276 -92.4181 -100.3081 6.2508 1.5197 -0.7424

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