GENERAL INFO

Title: 000081672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -321.222286209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7651 3.0926 -2.9550 4.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0505 -52.6375 -51.2251 -2.6756 2.2211 0.5996

JOB |

Energies

Energy Value Units
SCF Done: -321.222299692 Eh
Zero-point correction 0.127549 Eh
Thermal correction to Energy 0.136874 Eh
Thermal correction to Enthalpy 0.137818 Eh
Thermal correction to Gibbs Free Energy 0.091364 Eh
Sum of electronic and zero-point Energies -321.094750 Eh
Sum of electronic and thermal Energies -321.085426 Eh
Sum of electronic and thermal Enthalpies -321.084482 Eh
Sum of electronic and thermal Free Energies -321.130936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8850 2.0957 2.4834 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6673 -48.6004 -50.1550 0.4958 -0.5949 1.5211

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