GENERAL INFO

Title: 000036107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 O 4
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: -1842.54144095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1146 0.9750 -1.4371 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1706 -138.8438 -149.7295 1.3361 -3.0639 -5.3098

JOB |

Energies

Energy Value Units
SCF Done: -1842.54145660 Eh
Zero-point correction 0.352066 Eh
Thermal correction to Energy 0.376723 Eh
Thermal correction to Enthalpy 0.377667 Eh
Thermal correction to Gibbs Free Energy 0.293080 Eh
Sum of electronic and zero-point Energies -1842.189390 Eh
Sum of electronic and thermal Energies -1842.164734 Eh
Sum of electronic and thermal Enthalpies -1842.163790 Eh
Sum of electronic and thermal Free Energies -1842.248376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 0.9479 -1.2647 2.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7007 -137.0392 -151.1398 -0.3329 -1.6626 -3.2709

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