GENERAL INFO

Title: 000102447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2
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: -1116.21460615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5961 0.0774 3.2427 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5341 -61.0954 -57.4778 -3.6930 -1.9004 0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1116.21458285 Eh
Zero-point correction 0.139511 Eh
Thermal correction to Energy 0.148693 Eh
Thermal correction to Enthalpy 0.149637 Eh
Thermal correction to Gibbs Free Energy 0.104786 Eh
Sum of electronic and zero-point Energies -1116.075072 Eh
Sum of electronic and thermal Energies -1116.065890 Eh
Sum of electronic and thermal Enthalpies -1116.064946 Eh
Sum of electronic and thermal Free Energies -1116.109797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -0.4838 3.1946 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0557 -59.6430 -55.7592 -4.0985 -1.6854 0.4652

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