GENERAL INFO

Title: 000122460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -851.895215729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 2.0043 -1.4700 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0246 -83.4215 -77.3663 1.9693 -0.5261 3.5516

JOB |

Energies

Energy Value Units
SCF Done: -851.895058199 Eh
Zero-point correction 0.268131 Eh
Thermal correction to Energy 0.280135 Eh
Thermal correction to Enthalpy 0.281079 Eh
Thermal correction to Gibbs Free Energy 0.230854 Eh
Sum of electronic and zero-point Energies -851.626927 Eh
Sum of electronic and thermal Energies -851.614923 Eh
Sum of electronic and thermal Enthalpies -851.613979 Eh
Sum of electronic and thermal Free Energies -851.664204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2963 -2.1332 0.9561 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4696 -83.1263 -76.0420 -2.6661 0.1683 1.5148

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