GENERAL INFO

Title: 000073782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43184
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: -773.378899979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5348 -0.3517 -1.3131 2.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1163 -61.9171 -63.1514 0.0501 -3.1784 0.2914

JOB |

Energies

Energy Value Units
SCF Done: -773.378833587 Eh
Zero-point correction 0.214672 Eh
Thermal correction to Energy 0.224095 Eh
Thermal correction to Enthalpy 0.225039 Eh
Thermal correction to Gibbs Free Energy 0.180206 Eh
Sum of electronic and zero-point Energies -773.164162 Eh
Sum of electronic and thermal Energies -773.154739 Eh
Sum of electronic and thermal Enthalpies -773.153795 Eh
Sum of electronic and thermal Free Energies -773.198628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6115 -0.3913 1.1402 2.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8680 -61.9199 -62.6630 -0.0276 -2.0783 -0.2624

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