GENERAL INFO

Title: 000291583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181762
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: -665.155423857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1380 -2.2627 -1.0911 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3903 -87.1084 -104.3535 -8.1629 -3.6808 -3.8877

JOB |

Energies

Energy Value Units
SCF Done: -665.155396025 Eh
Zero-point correction 0.216086 Eh
Thermal correction to Energy 0.232283 Eh
Thermal correction to Enthalpy 0.233227 Eh
Thermal correction to Gibbs Free Energy 0.170710 Eh
Sum of electronic and zero-point Energies -664.939310 Eh
Sum of electronic and thermal Energies -664.923113 Eh
Sum of electronic and thermal Enthalpies -664.922169 Eh
Sum of electronic and thermal Free Energies -664.984686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3109 -3.2676 -0.3754 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7706 -90.0010 -98.6028 -9.9111 -1.9355 -9.1929

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