GENERAL INFO

Title: 000066980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -634.089107090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7794 0.7168 -1.5191 2.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7737 -100.2520 -107.0688 8.6589 -5.7990 -1.6673

JOB |

Energies

Energy Value Units
SCF Done: -634.089095637 Eh
Zero-point correction 0.329235 Eh
Thermal correction to Energy 0.348054 Eh
Thermal correction to Enthalpy 0.348998 Eh
Thermal correction to Gibbs Free Energy 0.277704 Eh
Sum of electronic and zero-point Energies -633.759861 Eh
Sum of electronic and thermal Energies -633.741041 Eh
Sum of electronic and thermal Enthalpies -633.740097 Eh
Sum of electronic and thermal Free Energies -633.811392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8107 0.7713 -1.4541 2.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0055 -98.7379 -107.4353 7.1287 -3.4728 -1.4167

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