GENERAL INFO

Title: 000268734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO3
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: -738.924944167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2401 0.5665 -0.2045 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8256 -96.1485 -106.0674 4.7921 -0.4598 -7.8293

JOB |

Energies

Energy Value Units
SCF Done: -738.924947296 Eh
Zero-point correction 0.185038 Eh
Thermal correction to Energy 0.199856 Eh
Thermal correction to Enthalpy 0.200800 Eh
Thermal correction to Gibbs Free Energy 0.140793 Eh
Sum of electronic and zero-point Energies -738.739909 Eh
Sum of electronic and thermal Energies -738.725092 Eh
Sum of electronic and thermal Enthalpies -738.724147 Eh
Sum of electronic and thermal Free Energies -738.784154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8844 -1.5903 0.1015 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4836 -98.3657 -109.8640 9.1341 0.0442 3.6847

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