GENERAL INFO

Title: 000266713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23BrO2
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: -862.416282888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7735 1.8664 0.5360 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8163 -134.9604 -133.9577 -10.4778 -4.1970 -0.4988

JOB |

Energies

Energy Value Units
SCF Done: -862.416239985 Eh
Zero-point correction 0.369236 Eh
Thermal correction to Energy 0.388801 Eh
Thermal correction to Enthalpy 0.389745 Eh
Thermal correction to Gibbs Free Energy 0.321625 Eh
Sum of electronic and zero-point Energies -862.047004 Eh
Sum of electronic and thermal Energies -862.027439 Eh
Sum of electronic and thermal Enthalpies -862.026495 Eh
Sum of electronic and thermal Free Energies -862.094615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0694 1.5711 -0.4052 2.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0993 -137.8826 -133.9942 13.5653 -3.8206 1.0620

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