GENERAL INFO

Title: 000230910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2
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: -1311.29035705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1375 0.0363 4.9496 4.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0145 -86.2675 -94.4942 0.0306 -0.0694 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -1311.29036404 Eh
Zero-point correction 0.258517 Eh
Thermal correction to Energy 0.272401 Eh
Thermal correction to Enthalpy 0.273345 Eh
Thermal correction to Gibbs Free Energy 0.218642 Eh
Sum of electronic and zero-point Energies -1311.031847 Eh
Sum of electronic and thermal Energies -1311.017963 Eh
Sum of electronic and thermal Enthalpies -1311.017019 Eh
Sum of electronic and thermal Free Energies -1311.071722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1140 -4.9503 0.0071 4.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0195 -91.8903 -86.2670 0.0326 0.0259 0.0095

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