GENERAL INFO

Title: 000279640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21BrO2
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: -899.253759622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 -0.2889 0.9061 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4650 -141.8774 -140.2848 4.1005 -1.2856 -5.8821

JOB |

Energies

Energy Value Units
SCF Done: -899.253738863 Eh
Zero-point correction 0.346893 Eh
Thermal correction to Energy 0.369531 Eh
Thermal correction to Enthalpy 0.370475 Eh
Thermal correction to Gibbs Free Energy 0.291906 Eh
Sum of electronic and zero-point Energies -898.906846 Eh
Sum of electronic and thermal Energies -898.884208 Eh
Sum of electronic and thermal Enthalpies -898.883264 Eh
Sum of electronic and thermal Free Energies -898.961833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0018 0.2824 0.4077 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7443 -143.9304 -138.2108 1.1206 -4.9964 4.4005

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