GENERAL INFO

Title: 000299143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188313
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: -741.062366227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2838 1.5290 1.6403 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1793 -119.4219 -103.2898 2.0167 -6.1163 5.4048

JOB |

Energies

Energy Value Units
SCF Done: -741.062352657 Eh
Zero-point correction 0.214213 Eh
Thermal correction to Energy 0.230160 Eh
Thermal correction to Enthalpy 0.231104 Eh
Thermal correction to Gibbs Free Energy 0.165809 Eh
Sum of electronic and zero-point Energies -740.848140 Eh
Sum of electronic and thermal Energies -740.832193 Eh
Sum of electronic and thermal Enthalpies -740.831249 Eh
Sum of electronic and thermal Free Energies -740.896543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 1.8959 -0.8408 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7064 -99.1909 -120.8868 -2.0944 -4.8362 2.0278

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