GENERAL INFO

Title: 000070192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -735.333551532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2513 -2.3603 0.0112 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1060 -61.4023 -58.3781 -3.6778 0.0166 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -735.333584450 Eh
Zero-point correction 0.202895 Eh
Thermal correction to Energy 0.213881 Eh
Thermal correction to Enthalpy 0.214825 Eh
Thermal correction to Gibbs Free Energy 0.167288 Eh
Sum of electronic and zero-point Energies -735.130689 Eh
Sum of electronic and thermal Energies -735.119703 Eh
Sum of electronic and thermal Enthalpies -735.118759 Eh
Sum of electronic and thermal Free Energies -735.166296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9779 1.7952 0.0020 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7862 -58.5348 -58.3778 -2.6695 -0.0046 -0.0047

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