GENERAL INFO

Title: 000221279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrO2
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: -475.890606631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5371 -1.5478 -0.3064 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0938 -73.0841 -80.8581 -5.9213 0.0885 -1.7662

JOB |

Energies

Energy Value Units
SCF Done: -475.890632341 Eh
Zero-point correction 0.199070 Eh
Thermal correction to Energy 0.210573 Eh
Thermal correction to Enthalpy 0.211517 Eh
Thermal correction to Gibbs Free Energy 0.158813 Eh
Sum of electronic and zero-point Energies -475.691563 Eh
Sum of electronic and thermal Energies -475.680059 Eh
Sum of electronic and thermal Enthalpies -475.679115 Eh
Sum of electronic and thermal Free Energies -475.731820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 0.8025 -1.5284 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0871 -72.0213 -81.6756 -3.7260 1.0771 -2.5964

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