GENERAL INFO

Title: 000107604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84887
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: -359.324877065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9867 -2.6315 0.0477 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9225 -61.7778 -56.2466 -2.6366 0.0832 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -359.324885000 Eh
Zero-point correction 0.134124 Eh
Thermal correction to Energy 0.144361 Eh
Thermal correction to Enthalpy 0.145305 Eh
Thermal correction to Gibbs Free Energy 0.094554 Eh
Sum of electronic and zero-point Energies -359.190761 Eh
Sum of electronic and thermal Energies -359.180524 Eh
Sum of electronic and thermal Enthalpies -359.179580 Eh
Sum of electronic and thermal Free Energies -359.230331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1089 -2.4864 0.0025 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2350 -61.2509 -56.2456 0.6811 0.0126 -0.0325

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