GENERAL INFO

Title: 000285441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179278
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: -590.021115183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 -3.4804 -1.1792 3.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4257 -92.7156 -90.9731 3.1090 1.8845 -4.5702

JOB |

Energies

Energy Value Units
SCF Done: -590.021151234 Eh
Zero-point correction 0.214430 Eh
Thermal correction to Energy 0.227155 Eh
Thermal correction to Enthalpy 0.228100 Eh
Thermal correction to Gibbs Free Energy 0.173596 Eh
Sum of electronic and zero-point Energies -589.806722 Eh
Sum of electronic and thermal Energies -589.793996 Eh
Sum of electronic and thermal Enthalpies -589.793052 Eh
Sum of electronic and thermal Free Energies -589.847555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2088 2.9368 0.0377 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1838 -85.6067 -88.4125 3.9721 -2.2142 2.2586

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