GENERAL INFO

Title: 000090909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 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: -1383.16777877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5888 0.4369 -1.3775 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9035 -126.6002 -141.4420 13.4743 11.1777 1.3896

JOB |

Energies

Energy Value Units
SCF Done: -1383.16779549 Eh
Zero-point correction 0.359433 Eh
Thermal correction to Energy 0.382715 Eh
Thermal correction to Enthalpy 0.383659 Eh
Thermal correction to Gibbs Free Energy 0.303042 Eh
Sum of electronic and zero-point Energies -1382.808363 Eh
Sum of electronic and thermal Energies -1382.785080 Eh
Sum of electronic and thermal Enthalpies -1382.784136 Eh
Sum of electronic and thermal Free Energies -1382.864753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5947 -0.8145 -1.1701 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8032 -130.3695 -136.2966 16.8513 -0.8841 -7.9747

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