GENERAL INFO

Title: 000136443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69612
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: -1116.20728979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 0.3582 -0.8523 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5034 -59.4027 -57.3101 -0.1390 -1.1309 1.2187

JOB |

Energies

Energy Value Units
SCF Done: -1116.20724851 Eh
Zero-point correction 0.139502 Eh
Thermal correction to Energy 0.148708 Eh
Thermal correction to Enthalpy 0.149652 Eh
Thermal correction to Gibbs Free Energy 0.104206 Eh
Sum of electronic and zero-point Energies -1116.067747 Eh
Sum of electronic and thermal Energies -1116.058541 Eh
Sum of electronic and thermal Enthalpies -1116.057597 Eh
Sum of electronic and thermal Free Energies -1116.103042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7528 -0.6899 0.6513 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0229 -59.8441 -56.7186 0.1585 0.6068 0.3429

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