GENERAL INFO

Title: 000254057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2O
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: -1650.40464486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.0746 0.0002 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4623 -136.9640 -131.9479 0.0035 0.6953 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1650.40468242 Eh
Zero-point correction 0.259182 Eh
Thermal correction to Energy 0.276453 Eh
Thermal correction to Enthalpy 0.277398 Eh
Thermal correction to Gibbs Free Energy 0.211653 Eh
Sum of electronic and zero-point Energies -1650.145500 Eh
Sum of electronic and thermal Energies -1650.128229 Eh
Sum of electronic and thermal Enthalpies -1650.127285 Eh
Sum of electronic and thermal Free Energies -1650.193030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.0747 0.0000 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4816 -137.5074 -131.9273 -0.0033 -0.1508 -0.0015

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