GENERAL INFO

Title: 000282992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180571
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: -590.056083005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5098 -3.1878 -0.0382 3.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1303 -94.5305 -94.8247 -5.5368 -0.0028 -0.0403

JOB |

Energies

Energy Value Units
SCF Done: -590.056036427 Eh
Zero-point correction 0.212576 Eh
Thermal correction to Energy 0.227081 Eh
Thermal correction to Enthalpy 0.228025 Eh
Thermal correction to Gibbs Free Energy 0.170832 Eh
Sum of electronic and zero-point Energies -589.843461 Eh
Sum of electronic and thermal Energies -589.828955 Eh
Sum of electronic and thermal Enthalpies -589.828011 Eh
Sum of electronic and thermal Free Energies -589.885204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0571 3.3651 0.0004 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6152 -92.2937 -94.8251 -4.7890 0.0091 -0.0019

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