GENERAL INFO

Title: 000222333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO2
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: -590.050512076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3578 0.8278 2.0192 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6637 -86.6099 -94.0203 4.1506 1.9791 0.6535

JOB |

Energies

Energy Value Units
SCF Done: -590.050413247 Eh
Zero-point correction 0.214045 Eh
Thermal correction to Energy 0.228494 Eh
Thermal correction to Enthalpy 0.229438 Eh
Thermal correction to Gibbs Free Energy 0.168744 Eh
Sum of electronic and zero-point Energies -589.836368 Eh
Sum of electronic and thermal Energies -589.821919 Eh
Sum of electronic and thermal Enthalpies -589.820975 Eh
Sum of electronic and thermal Free Energies -589.881669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6317 0.8729 -1.6239 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6776 -85.4929 -93.3677 -2.5145 -0.5992 -0.1498

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