GENERAL INFO

Title: 000289886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18BrCl
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: -864.679610768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7169 0.3965 0.4601 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3176 -98.7934 -90.6962 -0.7330 2.3861 3.9642

JOB |

Energies

Energy Value Units
SCF Done: -864.679555627 Eh
Zero-point correction 0.258347 Eh
Thermal correction to Energy 0.272442 Eh
Thermal correction to Enthalpy 0.273386 Eh
Thermal correction to Gibbs Free Energy 0.216613 Eh
Sum of electronic and zero-point Energies -864.421209 Eh
Sum of electronic and thermal Energies -864.407113 Eh
Sum of electronic and thermal Enthalpies -864.406169 Eh
Sum of electronic and thermal Free Energies -864.462943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6379 -0.6382 0.4756 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1922 -99.4434 -88.8159 -2.8751 -1.1651 0.1392

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