GENERAL INFO

Title: 000245104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13BrN2O2
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: -1041.84038491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4528 -5.4943 1.2519 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0510 -156.3124 -158.6609 -12.9677 -0.8857 7.0078

JOB |

Energies

Energy Value Units
SCF Done: -1041.84038124 Eh
Zero-point correction 0.276163 Eh
Thermal correction to Energy 0.296565 Eh
Thermal correction to Enthalpy 0.297510 Eh
Thermal correction to Gibbs Free Energy 0.222886 Eh
Sum of electronic and zero-point Energies -1041.564218 Eh
Sum of electronic and thermal Energies -1041.543816 Eh
Sum of electronic and thermal Enthalpies -1041.542872 Eh
Sum of electronic and thermal Free Energies -1041.617495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3063 -5.6183 0.5454 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7047 -153.7348 -156.6121 -13.0213 -3.1797 6.0962

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