GENERAL INFO

Title: 000013848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -853.082221278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6333 1.1694 0.0198 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5725 -78.8260 -76.9580 6.4368 0.1360 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -853.082226935 Eh
Zero-point correction 0.289102 Eh
Thermal correction to Energy 0.304179 Eh
Thermal correction to Enthalpy 0.305123 Eh
Thermal correction to Gibbs Free Energy 0.244677 Eh
Sum of electronic and zero-point Energies -852.793125 Eh
Sum of electronic and thermal Energies -852.778048 Eh
Sum of electronic and thermal Enthalpies -852.777104 Eh
Sum of electronic and thermal Free Energies -852.837550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6478 1.1362 -0.0011 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8197 -78.5776 -76.9574 -5.3553 0.0038 -0.0017

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