GENERAL INFO

Title: 000013593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -693.669668206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7509 -0.1666 0.1027 2.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5385 -46.2706 -50.2671 -0.3818 0.1354 0.3287

JOB |

Energies

Energy Value Units
SCF Done: -693.669672175 Eh
Zero-point correction 0.134350 Eh
Thermal correction to Energy 0.141178 Eh
Thermal correction to Enthalpy 0.142122 Eh
Thermal correction to Gibbs Free Energy 0.103134 Eh
Sum of electronic and zero-point Energies -693.535322 Eh
Sum of electronic and thermal Energies -693.528494 Eh
Sum of electronic and thermal Enthalpies -693.527550 Eh
Sum of electronic and thermal Free Energies -693.566538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7507 -0.1913 -0.0549 2.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5905 -46.2815 -50.2668 0.4508 0.0023 -0.2907

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