GENERAL INFO

Title: 000122939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -930.356661583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6538 2.3131 0.7085 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3502 -95.1916 -90.2482 -10.3916 -1.7988 -1.3066

JOB |

Energies

Energy Value Units
SCF Done: -930.356621416 Eh
Zero-point correction 0.320963 Eh
Thermal correction to Energy 0.338227 Eh
Thermal correction to Enthalpy 0.339171 Eh
Thermal correction to Gibbs Free Energy 0.272590 Eh
Sum of electronic and zero-point Energies -930.035659 Eh
Sum of electronic and thermal Energies -930.018394 Eh
Sum of electronic and thermal Enthalpies -930.017450 Eh
Sum of electronic and thermal Free Energies -930.084031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 -2.2560 0.6835 2.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6327 -92.5275 -90.1756 -9.3772 1.5501 0.8497

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