GENERAL INFO

Title: 000282077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrN2O4
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: -1038.56488501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 -4.0312 4.6954 6.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5291 -151.4349 -148.1806 3.0384 -5.7947 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -1038.56487787 Eh
Zero-point correction 0.235908 Eh
Thermal correction to Energy 0.256399 Eh
Thermal correction to Enthalpy 0.257343 Eh
Thermal correction to Gibbs Free Energy 0.182623 Eh
Sum of electronic and zero-point Energies -1038.328970 Eh
Sum of electronic and thermal Energies -1038.308479 Eh
Sum of electronic and thermal Enthalpies -1038.307535 Eh
Sum of electronic and thermal Free Energies -1038.382255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8786 2.7317 -5.4832 6.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8920 -148.7625 -146.9876 7.3989 7.4657 -2.8811

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