GENERAL INFO

Title: 000229375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17BrO2
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: -516.331271041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 0.2181 2.6961 2.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9868 -87.7597 -85.9351 7.3202 8.8399 2.6165

JOB |

Energies

Energy Value Units
SCF Done: -516.331234296 Eh
Zero-point correction 0.245524 Eh
Thermal correction to Energy 0.260096 Eh
Thermal correction to Enthalpy 0.261040 Eh
Thermal correction to Gibbs Free Energy 0.199760 Eh
Sum of electronic and zero-point Energies -516.085710 Eh
Sum of electronic and thermal Energies -516.071139 Eh
Sum of electronic and thermal Enthalpies -516.070194 Eh
Sum of electronic and thermal Free Energies -516.131474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 1.5245 -2.2507 2.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7491 -81.5932 -87.9710 -10.1007 2.0470 -3.8338

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