GENERAL INFO

Title: 000074924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41726
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: -320.080103871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7395 3.5318 0.0801 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4129 -56.8767 -49.6269 -0.8917 0.0271 -0.0872

JOB |

Energies

Energy Value Units
SCF Done: -320.080116447 Eh
Zero-point correction 0.105344 Eh
Thermal correction to Energy 0.113785 Eh
Thermal correction to Enthalpy 0.114729 Eh
Thermal correction to Gibbs Free Energy 0.070985 Eh
Sum of electronic and zero-point Energies -319.974772 Eh
Sum of electronic and thermal Energies -319.966331 Eh
Sum of electronic and thermal Enthalpies -319.965387 Eh
Sum of electronic and thermal Free Energies -320.009132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6072 2.4960 0.0072 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8111 -54.4130 -49.6256 2.1338 0.0126 0.0772

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