GENERAL INFO

Title: 000289450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27BrO2
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: -864.811826373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0400 -0.1071 -0.9583 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5686 -139.7147 -132.5572 -20.9988 0.2486 2.9064

JOB |

Energies

Energy Value Units
SCF Done: -864.811815814 Eh
Zero-point correction 0.409747 Eh
Thermal correction to Energy 0.433027 Eh
Thermal correction to Enthalpy 0.433971 Eh
Thermal correction to Gibbs Free Energy 0.350158 Eh
Sum of electronic and zero-point Energies -864.402069 Eh
Sum of electronic and thermal Energies -864.378789 Eh
Sum of electronic and thermal Enthalpies -864.377844 Eh
Sum of electronic and thermal Free Energies -864.461658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0637 -0.5710 -0.6800 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6615 -132.6186 -138.2615 -12.7010 14.8913 3.5068

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