GENERAL INFO

Title: 000066144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -433.252198740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9752 -3.5363 0.1854 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8649 -71.1729 -59.6604 0.2995 0.8408 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -433.252196048 Eh
Zero-point correction 0.114180 Eh
Thermal correction to Energy 0.124921 Eh
Thermal correction to Enthalpy 0.125865 Eh
Thermal correction to Gibbs Free Energy 0.073764 Eh
Sum of electronic and zero-point Energies -433.138016 Eh
Sum of electronic and thermal Energies -433.127275 Eh
Sum of electronic and thermal Enthalpies -433.126331 Eh
Sum of electronic and thermal Free Energies -433.178432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1434 -4.4857 0.0488 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1540 -72.4590 -59.5981 5.5855 0.0655 0.0221

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