GENERAL INFO

Title: 000221525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Cl2
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: -1116.21527259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5246 -2.0281 3.1113 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4321 -59.0929 -57.0029 -5.2299 -4.1685 0.5845

JOB |

Energies

Energy Value Units
SCF Done: -1116.21527620 Eh
Zero-point correction 0.140410 Eh
Thermal correction to Energy 0.149423 Eh
Thermal correction to Enthalpy 0.150367 Eh
Thermal correction to Gibbs Free Energy 0.104884 Eh
Sum of electronic and zero-point Energies -1116.074866 Eh
Sum of electronic and thermal Energies -1116.065853 Eh
Sum of electronic and thermal Enthalpies -1116.064909 Eh
Sum of electronic and thermal Free Energies -1116.110392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5089 2.7003 2.5534 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6709 -57.5690 -55.3636 -4.2428 4.3238 0.1366

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