GENERAL INFO

Title: 000006438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -478.031469886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3515 -2.1885 -0.0806 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0275 -87.7778 -78.6348 3.2087 1.1515 -0.9328

JOB |

Energies

Energy Value Units
SCF Done: -478.031501505 Eh
Zero-point correction 0.226245 Eh
Thermal correction to Energy 0.238863 Eh
Thermal correction to Enthalpy 0.239807 Eh
Thermal correction to Gibbs Free Energy 0.187690 Eh
Sum of electronic and zero-point Energies -477.805257 Eh
Sum of electronic and thermal Energies -477.792639 Eh
Sum of electronic and thermal Enthalpies -477.791695 Eh
Sum of electronic and thermal Free Energies -477.843812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7700 -3.0839 -0.0188 4.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3236 -89.6063 -78.6204 1.4840 0.6188 -1.1462

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