GENERAL INFO

Title: 000288002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrO
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: -284.126230502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5702 -1.7386 -1.3262 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4998 -51.5532 -53.6498 -2.8471 1.3242 -2.8921

JOB |

Energies

Energy Value Units
SCF Done: -284.126258527 Eh
Zero-point correction 0.128222 Eh
Thermal correction to Energy 0.137530 Eh
Thermal correction to Enthalpy 0.138474 Eh
Thermal correction to Gibbs Free Energy 0.092190 Eh
Sum of electronic and zero-point Energies -283.998037 Eh
Sum of electronic and thermal Energies -283.988729 Eh
Sum of electronic and thermal Enthalpies -283.987784 Eh
Sum of electronic and thermal Free Energies -284.034068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9120 -0.6124 1.5902 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3225 -49.3401 -54.4154 2.9057 -3.3484 -0.3188

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