GENERAL INFO

Title: 000244224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149401
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: -1647.03973405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 2.1116 -0.1565 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3095 -120.9045 -128.9219 -10.2480 0.7380 -0.4407

JOB |

Energies

Energy Value Units
SCF Done: -1647.03972743 Eh
Zero-point correction 0.204906 Eh
Thermal correction to Energy 0.221936 Eh
Thermal correction to Enthalpy 0.222880 Eh
Thermal correction to Gibbs Free Energy 0.156444 Eh
Sum of electronic and zero-point Energies -1646.834821 Eh
Sum of electronic and thermal Energies -1646.817791 Eh
Sum of electronic and thermal Enthalpies -1646.816847 Eh
Sum of electronic and thermal Free Energies -1646.883284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 2.1160 0.0007 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8557 -122.5688 -128.9426 10.6021 0.0553 0.0653

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