GENERAL INFO

Title: 000236845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Br2N4O4
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: -1317.99310222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 -0.1202 7.8990 7.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5754 -218.8343 -164.9537 -1.1474 -0.0633 -0.4025

JOB |

Energies

Energy Value Units
SCF Done: -1317.99310332 Eh
Zero-point correction 0.355676 Eh
Thermal correction to Energy 0.383025 Eh
Thermal correction to Enthalpy 0.383969 Eh
Thermal correction to Gibbs Free Energy 0.291566 Eh
Sum of electronic and zero-point Energies -1317.637427 Eh
Sum of electronic and thermal Energies -1317.610078 Eh
Sum of electronic and thermal Enthalpies -1317.609134 Eh
Sum of electronic and thermal Free Energies -1317.701538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 7.8992 -0.1510 7.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4926 -147.8903 -215.9111 0.5193 -9.0160 -0.2145

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