GENERAL INFO

Title: 000121593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 O 2
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: -359.327902250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3965 -1.3747 0.0841 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2995 -56.8382 -61.1702 -4.2142 1.5806 -4.0740

JOB |

Energies

Energy Value Units
SCF Done: -359.327863584 Eh
Zero-point correction 0.133632 Eh
Thermal correction to Energy 0.143583 Eh
Thermal correction to Enthalpy 0.144527 Eh
Thermal correction to Gibbs Free Energy 0.095996 Eh
Sum of electronic and zero-point Energies -359.194232 Eh
Sum of electronic and thermal Energies -359.184281 Eh
Sum of electronic and thermal Enthalpies -359.183337 Eh
Sum of electronic and thermal Free Energies -359.231868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1988 -0.3121 -1.6455 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4314 -58.3871 -59.3161 -3.3724 0.9384 -5.6394

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