GENERAL INFO

Title: 000022477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1535.25797527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1233 1.4081 2.6117 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1437 -111.3587 -105.6674 1.9967 8.8168 -3.1974

JOB |

Energies

Energy Value Units
SCF Done: -1535.25800840 Eh
Zero-point correction 0.235763 Eh
Thermal correction to Energy 0.250765 Eh
Thermal correction to Enthalpy 0.251709 Eh
Thermal correction to Gibbs Free Energy 0.191567 Eh
Sum of electronic and zero-point Energies -1535.022246 Eh
Sum of electronic and thermal Energies -1535.007244 Eh
Sum of electronic and thermal Enthalpies -1535.006300 Eh
Sum of electronic and thermal Free Energies -1535.066441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -1.5276 2.5310 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0463 -111.6335 -104.3885 1.3151 -6.5262 3.1450

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