GENERAL INFO

Title: 000291008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2O4
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: -1835.37491522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5698 -120.9829 -152.1819 -0.0066 -9.2767 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1835.37491876 Eh
Zero-point correction 0.216561 Eh
Thermal correction to Energy 0.235070 Eh
Thermal correction to Enthalpy 0.236014 Eh
Thermal correction to Gibbs Free Energy 0.165371 Eh
Sum of electronic and zero-point Energies -1835.158358 Eh
Sum of electronic and thermal Energies -1835.139849 Eh
Sum of electronic and thermal Enthalpies -1835.138905 Eh
Sum of electronic and thermal Free Energies -1835.209548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8073 -120.9826 -151.9411 -0.0068 9.1775 0.0101

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