GENERAL INFO

Title: 000075101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1312.46591265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6928 3.2256 0.5190 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0959 -92.0938 -88.7448 -5.3730 -9.5337 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1312.46592827 Eh
Zero-point correction 0.280677 Eh
Thermal correction to Energy 0.296635 Eh
Thermal correction to Enthalpy 0.297580 Eh
Thermal correction to Gibbs Free Energy 0.233456 Eh
Sum of electronic and zero-point Energies -1312.185251 Eh
Sum of electronic and thermal Energies -1312.169293 Eh
Sum of electronic and thermal Enthalpies -1312.168349 Eh
Sum of electronic and thermal Free Energies -1312.232472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6423 3.2826 0.2599 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3393 -90.8340 -88.4794 -6.1436 -8.4246 0.6322

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