GENERAL INFO

Title: 000251942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154652
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: -816.219661856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9400 2.1825 -2.0964 7.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1338 -114.1453 -119.0222 8.1923 -5.4989 -5.5990

JOB |

Energies

Energy Value Units
SCF Done: -816.219648180 Eh
Zero-point correction 0.218334 Eh
Thermal correction to Energy 0.235270 Eh
Thermal correction to Enthalpy 0.236215 Eh
Thermal correction to Gibbs Free Energy 0.169115 Eh
Sum of electronic and zero-point Energies -816.001314 Eh
Sum of electronic and thermal Energies -815.984378 Eh
Sum of electronic and thermal Enthalpies -815.983434 Eh
Sum of electronic and thermal Free Energies -816.050533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4457 1.3681 0.0781 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6624 -106.0380 -122.7313 -0.0974 0.3594 0.0986

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