GENERAL INFO

Title: 000251246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2O
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: -1613.53963995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 0.7404 -0.0311 0.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0721 -126.1637 -125.8055 -0.3157 -9.9535 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1613.53937382 Eh
Zero-point correction 0.273483 Eh
Thermal correction to Energy 0.292020 Eh
Thermal correction to Enthalpy 0.292964 Eh
Thermal correction to Gibbs Free Energy 0.223711 Eh
Sum of electronic and zero-point Energies -1613.265891 Eh
Sum of electronic and thermal Energies -1613.247354 Eh
Sum of electronic and thermal Enthalpies -1613.246410 Eh
Sum of electronic and thermal Free Energies -1613.315663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -0.0079 0.7409 0.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2283 -122.6576 -125.8927 11.9149 0.0093 -0.0151

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