GENERAL INFO

Title: 000053384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1648.26926978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3946 0.5333 -0.4251 2.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9117 -128.4872 -122.7642 -11.1595 -0.2119 6.0304

JOB |

Energies

Energy Value Units
SCF Done: -1648.26927805 Eh
Zero-point correction 0.227886 Eh
Thermal correction to Energy 0.245617 Eh
Thermal correction to Enthalpy 0.246561 Eh
Thermal correction to Gibbs Free Energy 0.179455 Eh
Sum of electronic and zero-point Energies -1648.041392 Eh
Sum of electronic and thermal Energies -1648.023661 Eh
Sum of electronic and thermal Enthalpies -1648.022717 Eh
Sum of electronic and thermal Free Energies -1648.089823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3087 -0.8636 0.3544 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1462 -125.9561 -122.1310 11.7025 -0.0907 5.9114

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