GENERAL INFO

Title: 000004560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Br 2 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: -684.624799538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 0.2674 0.8391 0.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5171 -132.4536 -123.0810 0.9319 -4.5059 -3.1965

JOB |

Energies

Energy Value Units
SCF Done: -684.624879091 Eh
Zero-point correction 0.311840 Eh
Thermal correction to Energy 0.330759 Eh
Thermal correction to Enthalpy 0.331703 Eh
Thermal correction to Gibbs Free Energy 0.264129 Eh
Sum of electronic and zero-point Energies -684.313039 Eh
Sum of electronic and thermal Energies -684.294120 Eh
Sum of electronic and thermal Enthalpies -684.293176 Eh
Sum of electronic and thermal Free Energies -684.360750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 -0.2235 0.8513 0.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8460 -132.0071 -123.3591 -0.2889 3.6926 4.3558

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