GENERAL INFO

Title: 000013564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -320.075719539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 -0.3036 2.1218 2.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2820 -50.1691 -50.9931 10.4853 -0.0870 -2.4574

JOB |

Energies

Energy Value Units
SCF Done: -320.075713076 Eh
Zero-point correction 0.105749 Eh
Thermal correction to Energy 0.113588 Eh
Thermal correction to Enthalpy 0.114532 Eh
Thermal correction to Gibbs Free Energy 0.070291 Eh
Sum of electronic and zero-point Energies -319.969964 Eh
Sum of electronic and thermal Energies -319.962125 Eh
Sum of electronic and thermal Enthalpies -319.961181 Eh
Sum of electronic and thermal Free Energies -320.005423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2367 0.6607 2.0254 2.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1571 -46.3093 -51.8300 8.2852 -4.5664 3.2758

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