GENERAL INFO

Title: 000299409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18BrN3O2
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: -718.997441818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4766 -0.9458 -4.3885 5.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7792 -108.9458 -103.5667 4.1393 -0.6786 -1.7412

JOB |

Energies

Energy Value Units
SCF Done: -718.997453426 Eh
Zero-point correction 0.280612 Eh
Thermal correction to Energy 0.297384 Eh
Thermal correction to Enthalpy 0.298329 Eh
Thermal correction to Gibbs Free Energy 0.232398 Eh
Sum of electronic and zero-point Energies -718.716842 Eh
Sum of electronic and thermal Energies -718.700069 Eh
Sum of electronic and thermal Enthalpies -718.699125 Eh
Sum of electronic and thermal Free Energies -718.765056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8725 1.8022 -4.5556 5.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5927 -106.3966 -102.2937 5.0987 3.2649 -1.0459

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