GENERAL INFO

Title: 000012890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 O 2
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: -741.055557043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6919 -6.3702 0.0817 6.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2583 -120.1192 -112.3907 -0.9246 -4.8664 -1.1764

JOB |

Energies

Energy Value Units
SCF Done: -741.055632913 Eh
Zero-point correction 0.214450 Eh
Thermal correction to Energy 0.230251 Eh
Thermal correction to Enthalpy 0.231195 Eh
Thermal correction to Gibbs Free Energy 0.167717 Eh
Sum of electronic and zero-point Energies -740.841183 Eh
Sum of electronic and thermal Energies -740.825382 Eh
Sum of electronic and thermal Enthalpies -740.824437 Eh
Sum of electronic and thermal Free Energies -740.887916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4403 -5.4271 -3.4527 6.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9988 -112.1228 -115.0870 1.1479 -1.5068 -1.2305

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