GENERAL INFO

Title: 000270028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrNO4
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: -1176.21847921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4294 -0.5207 -2.4502 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6503 -168.1035 -164.9282 -30.1712 -11.4298 2.0953

JOB |

Energies

Energy Value Units
SCF Done: -1176.21853141 Eh
Zero-point correction 0.296623 Eh
Thermal correction to Energy 0.318727 Eh
Thermal correction to Enthalpy 0.319671 Eh
Thermal correction to Gibbs Free Energy 0.243931 Eh
Sum of electronic and zero-point Energies -1175.921908 Eh
Sum of electronic and thermal Energies -1175.899804 Eh
Sum of electronic and thermal Enthalpies -1175.898860 Eh
Sum of electronic and thermal Free Energies -1175.974600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3308 1.3038 2.2899 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2328 -161.5944 -165.3805 34.7189 3.6442 4.0253

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