GENERAL INFO

Title: 000100414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 1 O 1
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: -244.869473972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 2.4060 -0.9521 2.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3931 -45.6703 -43.7333 4.8118 0.4334 0.5274

JOB |

Energies

Energy Value Units
SCF Done: -244.869464317 Eh
Zero-point correction 0.102508 Eh
Thermal correction to Energy 0.109485 Eh
Thermal correction to Enthalpy 0.110429 Eh
Thermal correction to Gibbs Free Energy 0.069475 Eh
Sum of electronic and zero-point Energies -244.766957 Eh
Sum of electronic and thermal Energies -244.759980 Eh
Sum of electronic and thermal Enthalpies -244.759036 Eh
Sum of electronic and thermal Free Energies -244.799989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 2.4054 0.8489 2.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0310 -46.0062 -43.6310 -8.1114 -1.1372 -0.6146

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