GENERAL INFO

Title: 000284650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179766
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: -1576.66197398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6234 1.5425 -2.7913 4.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5366 -124.9359 -126.7362 1.2513 0.8924 1.7888

JOB |

Energies

Energy Value Units
SCF Done: -1576.66200708 Eh
Zero-point correction 0.288069 Eh
Thermal correction to Energy 0.307920 Eh
Thermal correction to Enthalpy 0.308864 Eh
Thermal correction to Gibbs Free Energy 0.235921 Eh
Sum of electronic and zero-point Energies -1576.373938 Eh
Sum of electronic and thermal Energies -1576.354087 Eh
Sum of electronic and thermal Enthalpies -1576.353143 Eh
Sum of electronic and thermal Free Energies -1576.426086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 3.0197 1.2145 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9970 -127.2294 -124.5278 0.3444 0.9388 -1.4695

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