GENERAL INFO

Title: 000020052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Br 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: -419.261802348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 0.2512 -0.6470 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8273 -100.5821 -93.9343 0.9618 -2.8166 -0.7388

JOB |

Energies

Energy Value Units
SCF Done: -419.261791849 Eh
Zero-point correction 0.278238 Eh
Thermal correction to Energy 0.294010 Eh
Thermal correction to Enthalpy 0.294954 Eh
Thermal correction to Gibbs Free Energy 0.230606 Eh
Sum of electronic and zero-point Energies -418.983554 Eh
Sum of electronic and thermal Energies -418.967782 Eh
Sum of electronic and thermal Enthalpies -418.966838 Eh
Sum of electronic and thermal Free Energies -419.031185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1240 0.3342 0.5854 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8205 -100.6485 -93.8010 -0.9457 -1.1025 0.7070

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