GENERAL INFO

Title: 000185924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1610.16182471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1895 -2.2606 -0.2691 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1526 -119.3310 -117.2418 -6.2637 -5.8778 3.8822

JOB |

Energies

Energy Value Units
SCF Done: -1610.16181087 Eh
Zero-point correction 0.221293 Eh
Thermal correction to Energy 0.238335 Eh
Thermal correction to Enthalpy 0.239279 Eh
Thermal correction to Gibbs Free Energy 0.173719 Eh
Sum of electronic and zero-point Energies -1609.940518 Eh
Sum of electronic and thermal Energies -1609.923476 Eh
Sum of electronic and thermal Enthalpies -1609.922532 Eh
Sum of electronic and thermal Free Energies -1609.988091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4248 -1.2689 -1.2417 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9263 -122.0711 -116.8968 -0.3089 -8.4034 -1.4883

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