GENERAL INFO

Title: 000222279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrO
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: -478.031468298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3481 -2.1848 -0.0841 4.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0160 -87.7886 -78.6350 3.2043 1.1627 -0.9230

JOB |

Energies

Energy Value Units
SCF Done: -478.031500842 Eh
Zero-point correction 0.226264 Eh
Thermal correction to Energy 0.238885 Eh
Thermal correction to Enthalpy 0.239829 Eh
Thermal correction to Gibbs Free Energy 0.187702 Eh
Sum of electronic and zero-point Energies -477.805236 Eh
Sum of electronic and thermal Energies -477.792616 Eh
Sum of electronic and thermal Enthalpies -477.791671 Eh
Sum of electronic and thermal Free Energies -477.843799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7651 -3.0826 -0.0187 4.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3183 -89.6208 -78.6192 1.4776 0.6174 -1.1405

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