GENERAL INFO

Title: 000237896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144153
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: -1080.65398319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 -1.9376 0.6871 2.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0085 -113.0651 -98.8586 5.5750 -1.8163 -2.3782

JOB |

Energies

Energy Value Units
SCF Done: -1080.65394752 Eh
Zero-point correction 0.331327 Eh
Thermal correction to Energy 0.348891 Eh
Thermal correction to Enthalpy 0.349835 Eh
Thermal correction to Gibbs Free Energy 0.282234 Eh
Sum of electronic and zero-point Energies -1080.322620 Eh
Sum of electronic and thermal Energies -1080.305057 Eh
Sum of electronic and thermal Enthalpies -1080.304113 Eh
Sum of electronic and thermal Free Energies -1080.371713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1565 -2.0418 0.6340 2.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4132 -111.0257 -98.8661 7.0445 -1.7437 -3.6734

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