GENERAL INFO

Title: 000195934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 O 5
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: -582.370334986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 -0.1520 -0.6650 0.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0090 -75.3230 -80.9729 -2.1764 7.5637 6.5858

JOB |

Energies

Energy Value Units
SCF Done: -582.370328528 Eh
Zero-point correction 0.100462 Eh
Thermal correction to Energy 0.112346 Eh
Thermal correction to Enthalpy 0.113290 Eh
Thermal correction to Gibbs Free Energy 0.059042 Eh
Sum of electronic and zero-point Energies -582.269866 Eh
Sum of electronic and thermal Energies -582.257983 Eh
Sum of electronic and thermal Enthalpies -582.257039 Eh
Sum of electronic and thermal Free Energies -582.311287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2360 -0.6112 -0.2710 0.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0597 -72.3772 -84.3527 3.7018 4.4042 -4.8063

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