GENERAL INFO

Title: 000228182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27ClO2
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: -1159.17836535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9519 -1.9792 0.0480 4.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4746 -117.0722 -110.7324 -17.1229 0.3875 0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1159.17836825 Eh
Zero-point correction 0.385595 Eh
Thermal correction to Energy 0.407121 Eh
Thermal correction to Enthalpy 0.408066 Eh
Thermal correction to Gibbs Free Energy 0.330376 Eh
Sum of electronic and zero-point Energies -1158.792773 Eh
Sum of electronic and thermal Energies -1158.771247 Eh
Sum of electronic and thermal Enthalpies -1158.770303 Eh
Sum of electronic and thermal Free Energies -1158.847992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9368 -2.0096 -0.0140 4.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7799 -117.4682 -110.7313 16.7078 0.1035 0.0074

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