GENERAL INFO

Title: 000035760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 Br 1 O 1
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: -557.727633304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6336 -0.9311 -1.4245 3.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9554 -91.5788 -101.4962 -2.7459 -0.1582 -2.7953

JOB |

Energies

Energy Value Units
SCF Done: -557.727578693 Eh
Zero-point correction 0.307260 Eh
Thermal correction to Energy 0.322586 Eh
Thermal correction to Enthalpy 0.323530 Eh
Thermal correction to Gibbs Free Energy 0.263693 Eh
Sum of electronic and zero-point Energies -557.420319 Eh
Sum of electronic and thermal Energies -557.404993 Eh
Sum of electronic and thermal Enthalpies -557.404049 Eh
Sum of electronic and thermal Free Energies -557.463885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4211 0.6606 -1.8806 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7059 -91.0005 -102.4561 -0.7313 -0.1023 2.7085

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