GENERAL INFO

Title: 000239210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO2
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: -587.631924852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1541 4.8824 -0.4625 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4923 -90.3571 -82.7556 7.7983 -1.1426 0.7935

JOB |

Energies

Energy Value Units
SCF Done: -587.631895434 Eh
Zero-point correction 0.169329 Eh
Thermal correction to Energy 0.180346 Eh
Thermal correction to Enthalpy 0.181291 Eh
Thermal correction to Gibbs Free Energy 0.130506 Eh
Sum of electronic and zero-point Energies -587.462566 Eh
Sum of electronic and thermal Energies -587.451549 Eh
Sum of electronic and thermal Enthalpies -587.450605 Eh
Sum of electronic and thermal Free Energies -587.501389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3933 -4.6399 0.0080 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2982 -84.4438 -82.6657 3.3855 0.0250 0.0746

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