GENERAL INFO

Title: 000232001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2O2
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: -1685.08609863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2224 -126.3884 -133.0796 0.1543 0.0032 -0.7849

JOB |

Energies

Energy Value Units
SCF Done: -1685.08613397 Eh
Zero-point correction 0.210451 Eh
Thermal correction to Energy 0.228285 Eh
Thermal correction to Enthalpy 0.229229 Eh
Thermal correction to Gibbs Free Energy 0.160699 Eh
Sum of electronic and zero-point Energies -1684.875683 Eh
Sum of electronic and thermal Energies -1684.857849 Eh
Sum of electronic and thermal Enthalpies -1684.856905 Eh
Sum of electronic and thermal Free Energies -1684.925435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2309 -126.2915 -133.1719 0.0032 -0.0300 0.0103

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