GENERAL INFO

Title: 000013156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10242
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: -244.916354780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6577 -2.0150 1.9346 2.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2816 -50.3904 -43.3663 -3.3607 -1.8488 0.3730

JOB |

Energies

Energy Value Units
SCF Done: -244.916374028 Eh
Zero-point correction 0.101375 Eh
Thermal correction to Energy 0.109006 Eh
Thermal correction to Enthalpy 0.109950 Eh
Thermal correction to Gibbs Free Energy 0.067122 Eh
Sum of electronic and zero-point Energies -244.814999 Eh
Sum of electronic and thermal Energies -244.807368 Eh
Sum of electronic and thermal Enthalpies -244.806424 Eh
Sum of electronic and thermal Free Energies -244.849252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -1.1928 2.5632 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3077 -47.5073 -44.7630 -4.5742 2.8508 3.5078

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