GENERAL INFO

Title: 000018099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.404268657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8664 1.8063 1.6300 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1582 -73.0630 -80.4992 -7.5712 1.2591 -3.6175

JOB |

Energies

Energy Value Units
SCF Done: -547.404314470 Eh
Zero-point correction 0.132025 Eh
Thermal correction to Energy 0.144002 Eh
Thermal correction to Enthalpy 0.144946 Eh
Thermal correction to Gibbs Free Energy 0.092622 Eh
Sum of electronic and zero-point Energies -547.272289 Eh
Sum of electronic and thermal Energies -547.260313 Eh
Sum of electronic and thermal Enthalpies -547.259368 Eh
Sum of electronic and thermal Free Energies -547.311692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0518 1.7182 1.2245 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3476 -71.2951 -80.8037 7.1932 2.3172 3.5382

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