GENERAL INFO

Title: 000287670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184694
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: -1576.69167323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 3.3396 0.5103 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8586 -125.3565 -122.5914 -3.7087 -3.6179 6.3558

JOB |

Energies

Energy Value Units
SCF Done: -1576.69164780 Eh
Zero-point correction 0.291087 Eh
Thermal correction to Energy 0.309102 Eh
Thermal correction to Enthalpy 0.310046 Eh
Thermal correction to Gibbs Free Energy 0.245033 Eh
Sum of electronic and zero-point Energies -1576.400561 Eh
Sum of electronic and thermal Energies -1576.382546 Eh
Sum of electronic and thermal Enthalpies -1576.381601 Eh
Sum of electronic and thermal Free Energies -1576.446615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0242 -1.1924 3.1634 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6979 -128.6298 -119.4121 2.1219 4.2268 4.5788

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