GENERAL INFO

Title: 000028396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 O 1
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: -1080.43099471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4871 -2.0525 -2.5455 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9371 -108.1035 -102.3378 -5.2153 -13.4206 0.6367

JOB |

Energies

Energy Value Units
SCF Done: -1080.43097955 Eh
Zero-point correction 0.313772 Eh
Thermal correction to Energy 0.331682 Eh
Thermal correction to Enthalpy 0.332626 Eh
Thermal correction to Gibbs Free Energy 0.269227 Eh
Sum of electronic and zero-point Energies -1080.117207 Eh
Sum of electronic and thermal Energies -1080.099298 Eh
Sum of electronic and thermal Enthalpies -1080.098353 Eh
Sum of electronic and thermal Free Energies -1080.161753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9365 -2.7065 -1.3521 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3917 -103.6014 -101.6165 -8.7899 -8.9323 5.0603

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