GENERAL INFO

Title: 000229381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23ClO2
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: -1080.67656543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9372 1.9786 -0.0516 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2320 -103.8054 -97.9527 -14.5774 0.4857 0.2348

JOB |

Energies

Energy Value Units
SCF Done: -1080.67657077 Eh
Zero-point correction 0.329775 Eh
Thermal correction to Energy 0.348524 Eh
Thermal correction to Enthalpy 0.349469 Eh
Thermal correction to Gibbs Free Energy 0.278899 Eh
Sum of electronic and zero-point Energies -1080.346796 Eh
Sum of electronic and thermal Energies -1080.328046 Eh
Sum of electronic and thermal Enthalpies -1080.327102 Eh
Sum of electronic and thermal Free Energies -1080.397672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9197 -2.0137 0.0008 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5541 -104.2153 -97.9453 -14.1380 0.0186 -0.0334

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