GENERAL INFO

Title: 000241178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O2
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: -715.794957065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.0118 -2.6341 2.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5099 -113.9358 -128.9386 -12.3385 -0.0289 0.1481

JOB |

Energies

Energy Value Units
SCF Done: -715.794951654 Eh
Zero-point correction 0.199988 Eh
Thermal correction to Energy 0.216405 Eh
Thermal correction to Enthalpy 0.217349 Eh
Thermal correction to Gibbs Free Energy 0.149945 Eh
Sum of electronic and zero-point Energies -715.594963 Eh
Sum of electronic and thermal Energies -715.578546 Eh
Sum of electronic and thermal Enthalpies -715.577602 Eh
Sum of electronic and thermal Free Energies -715.645007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0015 -2.6341 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5406 -122.8982 -124.3870 -15.4400 -0.0089 -0.0178

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