GENERAL INFO

Title: 000262353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2O2
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: -639.668722148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6779 -0.0001 -0.0002 3.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6649 -105.1128 -113.7232 0.0000 0.0004 -1.6823

JOB |

Energies

Energy Value Units
SCF Done: -639.668708691 Eh
Zero-point correction 0.188638 Eh
Thermal correction to Energy 0.204080 Eh
Thermal correction to Enthalpy 0.205024 Eh
Thermal correction to Gibbs Free Energy 0.143701 Eh
Sum of electronic and zero-point Energies -639.480071 Eh
Sum of electronic and thermal Energies -639.464629 Eh
Sum of electronic and thermal Enthalpies -639.463684 Eh
Sum of electronic and thermal Free Energies -639.525008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6776 0.0001 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5085 -114.0367 -113.3304 -0.0002 2.4607 -0.0002

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