GENERAL INFO

Title: 000122408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91954
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: -1116.21262648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 3.1463 0.0042 3.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8872 -60.6753 -54.3872 -0.0252 -1.6898 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -1116.21260856 Eh
Zero-point correction 0.139983 Eh
Thermal correction to Energy 0.148899 Eh
Thermal correction to Enthalpy 0.149843 Eh
Thermal correction to Gibbs Free Energy 0.105815 Eh
Sum of electronic and zero-point Energies -1116.072626 Eh
Sum of electronic and thermal Energies -1116.063710 Eh
Sum of electronic and thermal Enthalpies -1116.062766 Eh
Sum of electronic and thermal Free Energies -1116.106794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 3.1464 0.0005 3.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0627 -58.8100 -54.2117 -0.0017 -0.9920 0.0029

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