GENERAL INFO

Title: 000140983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73713
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: -1116.21747833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 -0.0800 0.9017 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4702 -58.8071 -55.9958 -5.0113 2.0520 1.2543

JOB |

Energies

Energy Value Units
SCF Done: -1116.21743153 Eh
Zero-point correction 0.139654 Eh
Thermal correction to Energy 0.148798 Eh
Thermal correction to Enthalpy 0.149742 Eh
Thermal correction to Gibbs Free Energy 0.105377 Eh
Sum of electronic and zero-point Energies -1116.077778 Eh
Sum of electronic and thermal Energies -1116.068633 Eh
Sum of electronic and thermal Enthalpies -1116.067689 Eh
Sum of electronic and thermal Free Energies -1116.112054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 0.2398 0.9097 0.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9358 -55.6898 -55.3723 -1.1566 -1.2370 0.0248

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