GENERAL INFO

Title: 000089210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Cl 1 O 2
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: -1119.91541733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5139 -0.3498 1.5025 2.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0139 -103.1691 -108.8203 5.0120 -2.3296 3.2544

JOB |

Energies

Energy Value Units
SCF Done: -1119.91541259 Eh
Zero-point correction 0.361765 Eh
Thermal correction to Energy 0.380810 Eh
Thermal correction to Enthalpy 0.381754 Eh
Thermal correction to Gibbs Free Energy 0.309894 Eh
Sum of electronic and zero-point Energies -1119.553648 Eh
Sum of electronic and thermal Energies -1119.534602 Eh
Sum of electronic and thermal Enthalpies -1119.533658 Eh
Sum of electronic and thermal Free Energies -1119.605519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -0.3129 1.5030 2.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1433 -103.0302 -108.7513 4.0692 -1.4674 3.2328

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