GENERAL INFO

Title: 000062399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 2 O 3
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: -1845.92648658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7953 -2.4798 0.0869 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9549 -159.6389 -150.3441 14.1539 4.8485 2.8135

JOB |

Energies

Energy Value Units
SCF Done: -1845.92645500 Eh
Zero-point correction 0.402909 Eh
Thermal correction to Energy 0.428563 Eh
Thermal correction to Enthalpy 0.429507 Eh
Thermal correction to Gibbs Free Energy 0.342514 Eh
Sum of electronic and zero-point Energies -1845.523546 Eh
Sum of electronic and thermal Energies -1845.497892 Eh
Sum of electronic and thermal Enthalpies -1845.496948 Eh
Sum of electronic and thermal Free Energies -1845.583941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4536 0.1611 -1.4202 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7690 -150.7193 -150.4401 -3.2520 -8.1750 4.3038

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