GENERAL INFO

Title: 000233144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O2
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: -1647.07532372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 -2.4317 0.0000 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4100 -120.9441 -125.4791 -9.7312 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1647.07537972 Eh
Zero-point correction 0.205837 Eh
Thermal correction to Energy 0.222356 Eh
Thermal correction to Enthalpy 0.223300 Eh
Thermal correction to Gibbs Free Energy 0.161344 Eh
Sum of electronic and zero-point Energies -1646.869543 Eh
Sum of electronic and thermal Energies -1646.853024 Eh
Sum of electronic and thermal Enthalpies -1646.852080 Eh
Sum of electronic and thermal Free Energies -1646.914036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5026 -2.4712 0.0000 2.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7191 -119.8436 -125.4795 -9.4251 -0.0004 -0.0003

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