GENERAL INFO

Title: 000244512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Br2N5O2
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: -1225.35975806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 7.9451 6.4993 10.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2848 -184.1053 -185.3970 7.6932 4.5266 14.0264

JOB |

Energies

Energy Value Units
SCF Done: -1225.35965988 Eh
Zero-point correction 0.407778 Eh
Thermal correction to Energy 0.435295 Eh
Thermal correction to Enthalpy 0.436239 Eh
Thermal correction to Gibbs Free Energy 0.342857 Eh
Sum of electronic and zero-point Energies -1224.951882 Eh
Sum of electronic and thermal Energies -1224.924365 Eh
Sum of electronic and thermal Enthalpies -1224.923421 Eh
Sum of electronic and thermal Free Energies -1225.016803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7905 8.9370 -5.1157 10.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2184 -170.7334 -190.4606 -9.5167 2.2906 -15.1672

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