GENERAL INFO

Title: 000080013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -616.342704324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3257 -1.3857 0.0612 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4729 -37.5686 -36.0297 -2.2670 -0.1945 0.7950

JOB |

Energies

Energy Value Units
SCF Done: -616.342710856 Eh
Zero-point correction 0.099289 Eh
Thermal correction to Energy 0.104920 Eh
Thermal correction to Enthalpy 0.105864 Eh
Thermal correction to Gibbs Free Energy 0.069694 Eh
Sum of electronic and zero-point Energies -616.243422 Eh
Sum of electronic and thermal Energies -616.237791 Eh
Sum of electronic and thermal Enthalpies -616.236847 Eh
Sum of electronic and thermal Free Energies -616.273017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4850 -1.0695 -0.1217 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7320 -36.8295 -36.1810 -0.8139 -0.8980 0.6375

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