GENERAL INFO

Title: 000235523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO2
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: -510.325671192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1514 0.3482 1.1215 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0152 -81.1971 -83.4557 -2.2485 -2.0315 5.3657

JOB |

Energies

Energy Value Units
SCF Done: -510.325664083 Eh
Zero-point correction 0.134348 Eh
Thermal correction to Energy 0.145627 Eh
Thermal correction to Enthalpy 0.146571 Eh
Thermal correction to Gibbs Free Energy 0.094636 Eh
Sum of electronic and zero-point Energies -510.191316 Eh
Sum of electronic and thermal Energies -510.180037 Eh
Sum of electronic and thermal Enthalpies -510.179093 Eh
Sum of electronic and thermal Free Energies -510.231028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 0.2866 1.1481 1.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1079 -86.3252 -79.0165 -1.2999 3.9757 -2.9886

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