GENERAL INFO

Title: 000079072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51690
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: -477.081599512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4087 2.6255 -0.9910 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9846 -76.9369 -81.8783 7.1712 1.3890 -0.4507

JOB |

Energies

Energy Value Units
SCF Done: -477.081527621 Eh
Zero-point correction 0.217445 Eh
Thermal correction to Energy 0.231816 Eh
Thermal correction to Enthalpy 0.232760 Eh
Thermal correction to Gibbs Free Energy 0.172764 Eh
Sum of electronic and zero-point Energies -476.864083 Eh
Sum of electronic and thermal Energies -476.849712 Eh
Sum of electronic and thermal Enthalpies -476.848768 Eh
Sum of electronic and thermal Free Energies -476.908764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.3261 -1.5906 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5088 -74.8058 -81.7239 7.0555 1.6116 -1.0029

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