GENERAL INFO

Title: 000091188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Br 2 O 1
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: -570.502337502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2485 -1.4018 -2.4128 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6545 -111.5791 -114.9863 -2.4220 -4.0044 -3.4561

JOB |

Energies

Energy Value Units
SCF Done: -570.502368041 Eh
Zero-point correction 0.297581 Eh
Thermal correction to Energy 0.314249 Eh
Thermal correction to Enthalpy 0.315194 Eh
Thermal correction to Gibbs Free Energy 0.251945 Eh
Sum of electronic and zero-point Energies -570.204787 Eh
Sum of electronic and thermal Energies -570.188119 Eh
Sum of electronic and thermal Enthalpies -570.187174 Eh
Sum of electronic and thermal Free Energies -570.250424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0424 -1.8134 -2.4928 5.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8114 -112.2517 -114.6096 -0.1349 -2.3116 -3.6793

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