GENERAL INFO

Title: 000219480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO
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: -514.898161067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3092 -0.9217 -2.4180 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0531 -81.3297 -89.6375 -1.3597 -4.6330 -2.5047

JOB |

Energies

Energy Value Units
SCF Done: -514.898154588 Eh
Zero-point correction 0.207170 Eh
Thermal correction to Energy 0.220706 Eh
Thermal correction to Enthalpy 0.221650 Eh
Thermal correction to Gibbs Free Energy 0.165015 Eh
Sum of electronic and zero-point Energies -514.690984 Eh
Sum of electronic and thermal Energies -514.677449 Eh
Sum of electronic and thermal Enthalpies -514.676505 Eh
Sum of electronic and thermal Free Energies -514.733140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0769 -1.8631 2.2747 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1651 -83.0625 -89.0714 1.7972 -1.7798 4.2674

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