GENERAL INFO

Title: 000202132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Br 1 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: -1016.91211731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 0.1865 0.0841 0.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2597 -150.5687 -159.0670 12.1223 -7.9557 -2.0470

JOB |

Energies

Energy Value Units
SCF Done: -1016.91212030 Eh
Zero-point correction 0.434421 Eh
Thermal correction to Energy 0.458957 Eh
Thermal correction to Enthalpy 0.459901 Eh
Thermal correction to Gibbs Free Energy 0.379666 Eh
Sum of electronic and zero-point Energies -1016.477699 Eh
Sum of electronic and thermal Energies -1016.453163 Eh
Sum of electronic and thermal Enthalpies -1016.452219 Eh
Sum of electronic and thermal Free Energies -1016.532454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.1140 -0.0430 0.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4622 -152.7629 -155.5956 8.0533 -11.9948 -6.3824

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