GENERAL INFO

Title: 000026263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 O 1
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: -1268.59202090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5075 -1.5570 -0.3553 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9918 -74.9587 -75.4122 5.6695 -4.2400 1.4531

JOB |

Energies

Energy Value Units
SCF Done: -1268.59202619 Eh
Zero-point correction 0.176258 Eh
Thermal correction to Energy 0.188551 Eh
Thermal correction to Enthalpy 0.189495 Eh
Thermal correction to Gibbs Free Energy 0.135537 Eh
Sum of electronic and zero-point Energies -1268.415768 Eh
Sum of electronic and thermal Energies -1268.403475 Eh
Sum of electronic and thermal Enthalpies -1268.402531 Eh
Sum of electronic and thermal Free Energies -1268.456489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5118 -1.5751 0.2366 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7341 -74.0215 -75.1107 -4.2478 -4.9239 -0.6731

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