GENERAL INFO

Title: 000271155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3
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: -817.389085282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9563 5.1171 -0.8149 5.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1072 -134.2230 -122.0787 10.3214 3.0775 0.8968

JOB |

Energies

Energy Value Units
SCF Done: -817.389094602 Eh
Zero-point correction 0.238794 Eh
Thermal correction to Energy 0.256942 Eh
Thermal correction to Enthalpy 0.257886 Eh
Thermal correction to Gibbs Free Energy 0.190740 Eh
Sum of electronic and zero-point Energies -817.150301 Eh
Sum of electronic and thermal Energies -817.132152 Eh
Sum of electronic and thermal Enthalpies -817.131208 Eh
Sum of electronic and thermal Free Energies -817.198354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3659 -4.8439 1.5601 5.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7623 -134.1019 -121.7990 -18.2028 -2.1787 3.1486

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