GENERAL INFO

Title: 000255717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156302
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: -590.058160172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1167 1.8945 -1.1458 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2291 -93.3139 -90.8374 -1.2985 -5.1345 -0.4733

JOB |

Energies

Energy Value Units
SCF Done: -590.058145781 Eh
Zero-point correction 0.215140 Eh
Thermal correction to Energy 0.229403 Eh
Thermal correction to Enthalpy 0.230347 Eh
Thermal correction to Gibbs Free Energy 0.169821 Eh
Sum of electronic and zero-point Energies -589.843005 Eh
Sum of electronic and thermal Energies -589.828743 Eh
Sum of electronic and thermal Enthalpies -589.827799 Eh
Sum of electronic and thermal Free Energies -589.888325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2119 -1.9214 -0.7785 3.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1818 -91.0094 -92.7978 0.8291 4.8257 -1.6789

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