GENERAL INFO

Title: 000064797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Br 2 O 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: -914.447056558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4560 -1.3881 1.2385 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8205 -162.8586 -157.0821 3.8657 -0.1195 -3.6721

JOB |

Energies

Energy Value Units
SCF Done: -914.446921500 Eh
Zero-point correction 0.384341 Eh
Thermal correction to Energy 0.408046 Eh
Thermal correction to Enthalpy 0.408990 Eh
Thermal correction to Gibbs Free Energy 0.327667 Eh
Sum of electronic and zero-point Energies -914.062581 Eh
Sum of electronic and thermal Energies -914.038876 Eh
Sum of electronic and thermal Enthalpies -914.037931 Eh
Sum of electronic and thermal Free Energies -914.119255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4798 -0.7520 1.6957 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6416 -164.4120 -155.1248 3.7898 -1.2722 -0.4740

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