GENERAL INFO

Title: 000102789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -774.579637214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 1.1819 1.8955 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9232 -68.1687 -64.5556 3.5665 6.0447 -2.4870

JOB |

Energies

Energy Value Units
SCF Done: -774.579651131 Eh
Zero-point correction 0.232788 Eh
Thermal correction to Energy 0.244947 Eh
Thermal correction to Enthalpy 0.245891 Eh
Thermal correction to Gibbs Free Energy 0.192956 Eh
Sum of electronic and zero-point Energies -774.346863 Eh
Sum of electronic and thermal Energies -774.334704 Eh
Sum of electronic and thermal Enthalpies -774.333760 Eh
Sum of electronic and thermal Free Energies -774.386695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 1.4019 1.6377 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2572 -67.7495 -63.3181 3.8098 4.6840 -0.8598

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