GENERAL INFO

Title: 000096013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -773.360397156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9179 -1.1948 -1.3137 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2044 -64.9114 -64.4408 4.4462 4.7925 -1.4122

JOB |

Energies

Energy Value Units
SCF Done: -773.360369135 Eh
Zero-point correction 0.208653 Eh
Thermal correction to Energy 0.220191 Eh
Thermal correction to Enthalpy 0.221135 Eh
Thermal correction to Gibbs Free Energy 0.171256 Eh
Sum of electronic and zero-point Energies -773.151716 Eh
Sum of electronic and thermal Energies -773.140178 Eh
Sum of electronic and thermal Enthalpies -773.139234 Eh
Sum of electronic and thermal Free Energies -773.189113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 1.0789 0.9759 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9459 -63.3602 -63.6609 -3.5394 -3.3669 -0.2100

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