GENERAL INFO

Title: 000143123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75856
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: -774.584455539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2691 1.3647 2.2662 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7995 -67.0742 -66.9974 -1.6794 -2.2987 -2.6524

JOB |

Energies

Energy Value Units
SCF Done: -774.584497192 Eh
Zero-point correction 0.231777 Eh
Thermal correction to Energy 0.243893 Eh
Thermal correction to Enthalpy 0.244837 Eh
Thermal correction to Gibbs Free Energy 0.194623 Eh
Sum of electronic and zero-point Energies -774.352720 Eh
Sum of electronic and thermal Energies -774.340604 Eh
Sum of electronic and thermal Enthalpies -774.339660 Eh
Sum of electronic and thermal Free Energies -774.389874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5086 2.0690 1.5909 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2003 -67.8648 -64.6506 -2.3768 -1.3684 -1.1729

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