GENERAL INFO

Title: 000263308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2O3
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: -1877.99532881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9353 -0.7709 -5.0270 7.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7059 -139.9949 -160.4376 -6.7746 8.5869 -7.2600

JOB |

Energies

Energy Value Units
SCF Done: -1877.99537752 Eh
Zero-point correction 0.297393 Eh
Thermal correction to Energy 0.319520 Eh
Thermal correction to Enthalpy 0.320464 Eh
Thermal correction to Gibbs Free Energy 0.244879 Eh
Sum of electronic and zero-point Energies -1877.697985 Eh
Sum of electronic and thermal Energies -1877.675858 Eh
Sum of electronic and thermal Enthalpies -1877.674914 Eh
Sum of electronic and thermal Free Energies -1877.750498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0334 3.4517 -3.5999 7.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7731 -143.7748 -157.9433 -10.3084 1.5035 7.7667

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