GENERAL INFO

Title: 000012016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -656.832674334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 2.4873 -0.6737 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7893 -48.7913 -45.3979 -0.0058 0.0009 0.7832

JOB |

Energies

Energy Value Units
SCF Done: -656.832666754 Eh
Zero-point correction 0.148694 Eh
Thermal correction to Energy 0.156873 Eh
Thermal correction to Enthalpy 0.157817 Eh
Thermal correction to Gibbs Free Energy 0.116026 Eh
Sum of electronic and zero-point Energies -656.683972 Eh
Sum of electronic and thermal Energies -656.675794 Eh
Sum of electronic and thermal Enthalpies -656.674849 Eh
Sum of electronic and thermal Free Energies -656.716641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -2.5679 0.2155 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7895 -47.5875 -45.2063 0.0003 0.0000 -0.0704

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