GENERAL INFO

Title: 000030824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 4 N 6
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: -732.543663084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 0.0162 -0.0038 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1944 -174.3880 -152.5782 0.2178 -0.1144 10.6831

JOB |

Energies

Energy Value Units
SCF Done: -732.543721868 Eh
Zero-point correction 0.242975 Eh
Thermal correction to Energy 0.264523 Eh
Thermal correction to Enthalpy 0.265468 Eh
Thermal correction to Gibbs Free Energy 0.185559 Eh
Sum of electronic and zero-point Energies -732.300747 Eh
Sum of electronic and thermal Energies -732.279199 Eh
Sum of electronic and thermal Enthalpies -732.278254 Eh
Sum of electronic and thermal Free Energies -732.358162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 3.2644 -0.0036 3.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3160 -130.3687 -150.6528 0.0124 -8.2742 -0.0572

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