GENERAL INFO

Title: 000220305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO3
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: -816.220388025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5238 0.7686 -0.0065 6.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3743 -114.6653 -122.7046 -16.6071 -0.1881 0.8602

JOB |

Energies

Energy Value Units
SCF Done: -816.220414881 Eh
Zero-point correction 0.218441 Eh
Thermal correction to Energy 0.235354 Eh
Thermal correction to Enthalpy 0.236299 Eh
Thermal correction to Gibbs Free Energy 0.169660 Eh
Sum of electronic and zero-point Energies -816.001974 Eh
Sum of electronic and thermal Energies -815.985060 Eh
Sum of electronic and thermal Enthalpies -815.984116 Eh
Sum of electronic and thermal Free Energies -816.050755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5168 -0.8259 0.0374 6.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8175 -115.1000 -122.7657 -16.4535 -0.0397 -0.0799

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