GENERAL INFO

Title: 000144922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 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: -1005.29858180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 1.4890 -0.0124 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7994 -97.9956 -103.0022 5.1473 -0.0676 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -1005.29862132 Eh
Zero-point correction 0.309726 Eh
Thermal correction to Energy 0.326791 Eh
Thermal correction to Enthalpy 0.327735 Eh
Thermal correction to Gibbs Free Energy 0.266332 Eh
Sum of electronic and zero-point Energies -1004.988895 Eh
Sum of electronic and thermal Energies -1004.971831 Eh
Sum of electronic and thermal Enthalpies -1004.970887 Eh
Sum of electronic and thermal Free Energies -1005.032289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1068 1.2969 0.0011 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9127 -96.8451 -103.0039 -4.6649 -0.0007 -0.0020

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