GENERAL INFO

Title: 000244026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO3
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: -585.499204890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9784 -2.0299 -1.6764 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8199 -74.2430 -91.9027 -7.2111 -2.3852 2.3897

JOB |

Energies

Energy Value Units
SCF Done: -585.499219108 Eh
Zero-point correction 0.139342 Eh
Thermal correction to Energy 0.151477 Eh
Thermal correction to Enthalpy 0.152422 Eh
Thermal correction to Gibbs Free Energy 0.098323 Eh
Sum of electronic and zero-point Energies -585.359877 Eh
Sum of electronic and thermal Energies -585.347742 Eh
Sum of electronic and thermal Enthalpies -585.346797 Eh
Sum of electronic and thermal Free Energies -585.400896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8089 0.8620 -2.7403 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9366 -69.8599 -93.5642 0.6688 2.4487 3.7587

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