GENERAL INFO

Title: 000228357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17BrO2
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: -554.371871295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2161 0.1677 -0.0334 4.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4212 -93.7449 -85.3355 1.2183 -2.6243 1.7272

JOB |

Energies

Energy Value Units
SCF Done: -554.371860272 Eh
Zero-point correction 0.256018 Eh
Thermal correction to Energy 0.269343 Eh
Thermal correction to Enthalpy 0.270287 Eh
Thermal correction to Gibbs Free Energy 0.213564 Eh
Sum of electronic and zero-point Energies -554.115843 Eh
Sum of electronic and thermal Energies -554.102517 Eh
Sum of electronic and thermal Enthalpies -554.101573 Eh
Sum of electronic and thermal Free Energies -554.158296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2129 -0.1428 -0.1873 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1036 -93.7108 -85.4779 0.2939 -3.0412 1.3337

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