GENERAL INFO

Title: 000289520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO3
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: -665.182981608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 2.0124 -0.9707 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8006 -96.5705 -92.3099 6.1883 -4.2415 5.9791

JOB |

Energies

Energy Value Units
SCF Done: -665.183023227 Eh
Zero-point correction 0.217163 Eh
Thermal correction to Energy 0.233099 Eh
Thermal correction to Enthalpy 0.234043 Eh
Thermal correction to Gibbs Free Energy 0.170875 Eh
Sum of electronic and zero-point Energies -664.965860 Eh
Sum of electronic and thermal Energies -664.949924 Eh
Sum of electronic and thermal Enthalpies -664.948980 Eh
Sum of electronic and thermal Free Energies -665.012148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1324 1.6626 1.4347 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2469 -94.8930 -93.1517 5.6902 3.7532 -5.9115

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