GENERAL INFO

Title: 000089589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -742.256279772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 -2.4233 -0.8964 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5078 -125.2406 -108.9329 -12.8357 -3.0890 -3.3163

JOB |

Energies

Energy Value Units
SCF Done: -742.256298064 Eh
Zero-point correction 0.236866 Eh
Thermal correction to Energy 0.253528 Eh
Thermal correction to Enthalpy 0.254472 Eh
Thermal correction to Gibbs Free Energy 0.189589 Eh
Sum of electronic and zero-point Energies -742.019432 Eh
Sum of electronic and thermal Energies -742.002770 Eh
Sum of electronic and thermal Enthalpies -742.001826 Eh
Sum of electronic and thermal Free Energies -742.066709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -2.3607 -0.6319 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4948 -109.4805 -108.8804 -20.6857 -2.6931 -2.8333

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