GENERAL INFO

Title: 000036743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -813.835610985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 1.6685 1.8846 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9915 -73.8681 -72.4076 5.2087 4.6495 -1.8762

JOB |

Energies

Energy Value Units
SCF Done: -813.835622007 Eh
Zero-point correction 0.260604 Eh
Thermal correction to Energy 0.274269 Eh
Thermal correction to Enthalpy 0.275213 Eh
Thermal correction to Gibbs Free Energy 0.219001 Eh
Sum of electronic and zero-point Energies -813.575018 Eh
Sum of electronic and thermal Energies -813.561353 Eh
Sum of electronic and thermal Enthalpies -813.560409 Eh
Sum of electronic and thermal Free Energies -813.616621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6648 -2.1832 1.1907 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3921 -73.5817 -71.1555 5.8843 -2.2599 0.4310

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