GENERAL INFO

Title: 000293118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5Br4O2
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: -394.019030732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8084 -0.0002 0.0000 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0324 -109.2884 -94.8672 -0.0011 -0.0010 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -394.019030730 Eh
Zero-point correction 0.036423 Eh
Thermal correction to Energy 0.048267 Eh
Thermal correction to Enthalpy 0.049211 Eh
Thermal correction to Gibbs Free Energy -0.006571 Eh
Sum of electronic and zero-point Energies -393.982608 Eh
Sum of electronic and thermal Energies -393.970763 Eh
Sum of electronic and thermal Enthalpies -393.969819 Eh
Sum of electronic and thermal Free Energies -394.025601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8084 0.0000 -0.0004 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5044 -109.2884 -94.8672 0.0000 0.0004 -0.0025

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