GENERAL INFO

Title: 000269826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br2N4O6
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: -1464.54382329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.5555 0.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7546 -199.4189 -204.7746 12.4215 0.0139 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1464.54371205 Eh
Zero-point correction 0.292765 Eh
Thermal correction to Energy 0.321084 Eh
Thermal correction to Enthalpy 0.322028 Eh
Thermal correction to Gibbs Free Energy 0.226644 Eh
Sum of electronic and zero-point Energies -1464.250947 Eh
Sum of electronic and thermal Energies -1464.222628 Eh
Sum of electronic and thermal Enthalpies -1464.221684 Eh
Sum of electronic and thermal Free Energies -1464.317068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.5559 0.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.7122 -202.4540 -204.9924 24.8398 -0.0104 0.0016

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