GENERAL INFO

Title: 000095333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Br 1 O 2
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: -516.330239861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7349 -1.6642 -1.2038 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2189 -83.9792 -83.2894 7.0776 -1.9010 3.2276

JOB |

Energies

Energy Value Units
SCF Done: -516.330226681 Eh
Zero-point correction 0.245513 Eh
Thermal correction to Energy 0.261100 Eh
Thermal correction to Enthalpy 0.262044 Eh
Thermal correction to Gibbs Free Energy 0.199278 Eh
Sum of electronic and zero-point Energies -516.084714 Eh
Sum of electronic and thermal Energies -516.069127 Eh
Sum of electronic and thermal Enthalpies -516.068183 Eh
Sum of electronic and thermal Free Energies -516.130949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9906 -1.2375 1.4983 2.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1691 -85.7342 -82.3323 -7.0015 -1.4280 -1.6224

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