GENERAL INFO

Title: 000231745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13BrO3
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: -1007.68881724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 0.7281 4.3393 4.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3632 -127.5080 -147.1649 1.5098 -7.2994 11.9998

JOB |

Energies

Energy Value Units
SCF Done: -1007.68882855 Eh
Zero-point correction 0.269354 Eh
Thermal correction to Energy 0.289821 Eh
Thermal correction to Enthalpy 0.290765 Eh
Thermal correction to Gibbs Free Energy 0.215525 Eh
Sum of electronic and zero-point Energies -1007.419475 Eh
Sum of electronic and thermal Energies -1007.399008 Eh
Sum of electronic and thermal Enthalpies -1007.398064 Eh
Sum of electronic and thermal Free Energies -1007.473303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 -1.7551 4.0982 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2407 -122.8569 -150.3808 -4.3759 11.4975 -5.1984

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