GENERAL INFO

Title: 000070727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 2 O 3
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: -404.376505601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0644 -0.0009 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -68.8608 -66.3525 -0.0001 -0.0004 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -404.376505602 Eh
Zero-point correction 0.032969 Eh
Thermal correction to Energy 0.041296 Eh
Thermal correction to Enthalpy 0.042240 Eh
Thermal correction to Gibbs Free Energy -0.003007 Eh
Sum of electronic and zero-point Energies -404.343537 Eh
Sum of electronic and thermal Energies -404.335209 Eh
Sum of electronic and thermal Enthalpies -404.334265 Eh
Sum of electronic and thermal Free Energies -404.379513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0644 0.0009 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -76.7987 -66.3525 -0.0001 0.0003 0.0031

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