GENERAL INFO

Title: 000244509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl
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: -851.898080503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 -2.5118 -0.5748 2.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5146 -84.8705 -76.3507 -1.5439 0.3444 -1.1978

JOB |

Energies

Energy Value Units
SCF Done: -851.897969853 Eh
Zero-point correction 0.268171 Eh
Thermal correction to Energy 0.281086 Eh
Thermal correction to Enthalpy 0.282031 Eh
Thermal correction to Gibbs Free Energy 0.229247 Eh
Sum of electronic and zero-point Energies -851.629799 Eh
Sum of electronic and thermal Energies -851.616883 Eh
Sum of electronic and thermal Enthalpies -851.615939 Eh
Sum of electronic and thermal Free Energies -851.668723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0817 -2.4720 0.5063 2.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5802 -83.6850 -76.2670 1.6400 0.3899 0.8469

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