GENERAL INFO

Title: 000122062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -472.481879810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0432 -3.2215 0.7884 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6379 -69.9100 -69.8077 -6.8572 4.6442 0.1620

JOB |

Energies

Energy Value Units
SCF Done: -472.481863312 Eh
Zero-point correction 0.144131 Eh
Thermal correction to Energy 0.154949 Eh
Thermal correction to Enthalpy 0.155893 Eh
Thermal correction to Gibbs Free Energy 0.106768 Eh
Sum of electronic and zero-point Energies -472.337732 Eh
Sum of electronic and thermal Energies -472.326915 Eh
Sum of electronic and thermal Enthalpies -472.325970 Eh
Sum of electronic and thermal Free Energies -472.375095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 -3.4423 -0.8057 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1044 -68.5122 -69.2302 10.1096 5.0937 0.5837

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