GENERAL INFO

Title: 000285777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2O
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: -1576.66653212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4819 -3.5614 -0.2018 3.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9378 -121.1764 -123.8300 -1.6813 0.2369 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -1576.66654435 Eh
Zero-point correction 0.288090 Eh
Thermal correction to Energy 0.307952 Eh
Thermal correction to Enthalpy 0.308896 Eh
Thermal correction to Gibbs Free Energy 0.235971 Eh
Sum of electronic and zero-point Energies -1576.378454 Eh
Sum of electronic and thermal Energies -1576.358593 Eh
Sum of electronic and thermal Enthalpies -1576.357648 Eh
Sum of electronic and thermal Free Energies -1576.430573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 -3.5521 -0.0014 3.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3235 -120.9905 -123.8343 -3.7254 0.0674 0.1050

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