GENERAL INFO

Title: 000011446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -359.332513758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3098 1.2778 1.4182 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3644 -57.0426 -62.1363 -5.2115 0.5155 2.0468

JOB |

Energies

Energy Value Units
SCF Done: -359.332541655 Eh
Zero-point correction 0.134312 Eh
Thermal correction to Energy 0.144175 Eh
Thermal correction to Enthalpy 0.145119 Eh
Thermal correction to Gibbs Free Energy 0.097080 Eh
Sum of electronic and zero-point Energies -359.198230 Eh
Sum of electronic and thermal Energies -359.188367 Eh
Sum of electronic and thermal Enthalpies -359.187423 Eh
Sum of electronic and thermal Free Energies -359.235462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6227 0.5637 -1.5521 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8006 -52.3711 -61.8732 3.6278 2.3396 -2.2813

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