GENERAL INFO

Title: 000232973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25ClO
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: -1158.95563391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0463 -1.1780 0.3188 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7090 -119.3874 -119.6120 -0.5499 1.2134 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -1158.95553855 Eh
Zero-point correction 0.370425 Eh
Thermal correction to Energy 0.390171 Eh
Thermal correction to Enthalpy 0.391115 Eh
Thermal correction to Gibbs Free Energy 0.320108 Eh
Sum of electronic and zero-point Energies -1158.585113 Eh
Sum of electronic and thermal Energies -1158.565368 Eh
Sum of electronic and thermal Enthalpies -1158.564423 Eh
Sum of electronic and thermal Free Energies -1158.635430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 -1.1887 0.2144 1.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6443 -118.6793 -120.0126 -0.7659 1.2755 -2.7024

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