GENERAL INFO

Title: 000223055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO2
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: -741.060920603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 0.8791 2.1835 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9606 -113.5563 -111.3775 -2.4207 -5.3221 -7.4266

JOB |

Energies

Energy Value Units
SCF Done: -741.060985685 Eh
Zero-point correction 0.214020 Eh
Thermal correction to Energy 0.229950 Eh
Thermal correction to Enthalpy 0.230894 Eh
Thermal correction to Gibbs Free Energy 0.167372 Eh
Sum of electronic and zero-point Energies -740.846966 Eh
Sum of electronic and thermal Energies -740.831035 Eh
Sum of electronic and thermal Enthalpies -740.830091 Eh
Sum of electronic and thermal Free Energies -740.893614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 1.3573 -1.8274 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3443 -101.5464 -119.0249 -5.7665 4.8515 0.5546

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