GENERAL INFO

Title: 000095418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -477.081255290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9911 2.1175 0.1280 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3250 -75.3274 -83.0181 6.8398 0.6966 -0.3598

JOB |

Energies

Energy Value Units
SCF Done: -477.081255482 Eh
Zero-point correction 0.217673 Eh
Thermal correction to Energy 0.231945 Eh
Thermal correction to Enthalpy 0.232890 Eh
Thermal correction to Gibbs Free Energy 0.173614 Eh
Sum of electronic and zero-point Energies -476.863583 Eh
Sum of electronic and thermal Energies -476.849310 Eh
Sum of electronic and thermal Enthalpies -476.848366 Eh
Sum of electronic and thermal Free Energies -476.907642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9463 1.3853 -1.6610 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2941 -76.9203 -81.1489 -3.8957 3.7296 -4.0427

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