GENERAL INFO

Title: 000245964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152024
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: -741.073065119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8809 -1.8894 -0.8014 4.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9949 -119.0980 -119.1836 1.8842 -1.1443 1.2175

JOB |

Energies

Energy Value Units
SCF Done: -741.073067509 Eh
Zero-point correction 0.214090 Eh
Thermal correction to Energy 0.229533 Eh
Thermal correction to Enthalpy 0.230477 Eh
Thermal correction to Gibbs Free Energy 0.168444 Eh
Sum of electronic and zero-point Energies -740.858977 Eh
Sum of electronic and thermal Energies -740.843534 Eh
Sum of electronic and thermal Enthalpies -740.842590 Eh
Sum of electronic and thermal Free Energies -740.904623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4995 -2.6509 0.0017 4.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3552 -119.5400 -120.3897 -5.6251 -0.1598 -0.2388

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