GENERAL INFO

Title: 000264813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO2
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: -555.587760428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1850 -2.5085 -1.0971 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5816 -93.5300 -89.7020 3.6377 2.3422 -2.8917

JOB |

Energies

Energy Value Units
SCF Done: -555.587670609 Eh
Zero-point correction 0.273650 Eh
Thermal correction to Energy 0.289863 Eh
Thermal correction to Enthalpy 0.290808 Eh
Thermal correction to Gibbs Free Energy 0.224990 Eh
Sum of electronic and zero-point Energies -555.314020 Eh
Sum of electronic and thermal Energies -555.297807 Eh
Sum of electronic and thermal Enthalpies -555.296863 Eh
Sum of electronic and thermal Free Energies -555.362681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3234 2.5485 0.3168 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7650 -94.5008 -88.1613 -0.4870 -0.1817 -0.1887

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