GENERAL INFO

Title: 000219197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2O3
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: -828.985238014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2626 0.1021 1.7259 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2631 -135.3262 -127.1921 4.4840 -4.4821 -10.0155

JOB |

Energies

Energy Value Units
SCF Done: -828.985181238 Eh
Zero-point correction 0.207330 Eh
Thermal correction to Energy 0.226129 Eh
Thermal correction to Enthalpy 0.227073 Eh
Thermal correction to Gibbs Free Energy 0.155623 Eh
Sum of electronic and zero-point Energies -828.777851 Eh
Sum of electronic and thermal Energies -828.759052 Eh
Sum of electronic and thermal Enthalpies -828.758108 Eh
Sum of electronic and thermal Free Energies -828.829558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1269 -1.2378 -1.3349 2.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2205 -122.2469 -141.2201 -4.3761 1.5091 4.4515

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