GENERAL INFO

Title: 000250173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2O2
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: -524.288810831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3235 -1.3029 -3.2087 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3048 -95.1143 -99.6668 -1.2990 -3.7024 -2.7163

JOB |

Energies

Energy Value Units
SCF Done: -524.288820911 Eh
Zero-point correction 0.146548 Eh
Thermal correction to Energy 0.159154 Eh
Thermal correction to Enthalpy 0.160099 Eh
Thermal correction to Gibbs Free Energy 0.104899 Eh
Sum of electronic and zero-point Energies -524.142273 Eh
Sum of electronic and thermal Energies -524.129666 Eh
Sum of electronic and thermal Enthalpies -524.128722 Eh
Sum of electronic and thermal Free Energies -524.183922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3518 1.6877 -2.9644 7.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4344 -97.2219 -98.3144 -2.3085 -0.0519 4.0501

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