GENERAL INFO

Title: 000244607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22Cl2O2
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: -1616.17503901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7688 3.6424 -0.8761 4.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9687 -127.9057 -124.4946 7.0271 -4.5970 3.8400

JOB |

Energies

Energy Value Units
SCF Done: -1616.17471743 Eh
Zero-point correction 0.337523 Eh
Thermal correction to Energy 0.356163 Eh
Thermal correction to Enthalpy 0.357107 Eh
Thermal correction to Gibbs Free Energy 0.286912 Eh
Sum of electronic and zero-point Energies -1615.837195 Eh
Sum of electronic and thermal Energies -1615.818555 Eh
Sum of electronic and thermal Enthalpies -1615.817610 Eh
Sum of electronic and thermal Free Energies -1615.887806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9135 2.6233 -1.3390 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9557 -120.7223 -125.4585 3.2624 -6.3809 1.4729

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