GENERAL INFO

Title: 000246109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21BrO2
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: -670.943617499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0427 1.8094 0.3806 2.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2781 -104.1830 -112.7115 -8.2576 -1.6873 0.2889

JOB |

Energies

Energy Value Units
SCF Done: -670.943506292 Eh
Zero-point correction 0.314149 Eh
Thermal correction to Energy 0.330943 Eh
Thermal correction to Enthalpy 0.331887 Eh
Thermal correction to Gibbs Free Energy 0.269327 Eh
Sum of electronic and zero-point Energies -670.629358 Eh
Sum of electronic and thermal Energies -670.612563 Eh
Sum of electronic and thermal Enthalpies -670.611619 Eh
Sum of electronic and thermal Free Energies -670.674179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0551 0.6866 1.7033 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9739 -107.5468 -108.9645 -4.2098 -5.4821 5.1002

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