GENERAL INFO

Title: 000132818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 6 O 2
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: -1115.58264371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8853 2.3454 -1.7626 3.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8991 -154.0286 -160.0001 6.2292 -5.1445 1.9702

JOB |

Energies

Energy Value Units
SCF Done: -1115.58261518 Eh
Zero-point correction 0.409210 Eh
Thermal correction to Energy 0.435320 Eh
Thermal correction to Enthalpy 0.436264 Eh
Thermal correction to Gibbs Free Energy 0.348220 Eh
Sum of electronic and zero-point Energies -1115.173405 Eh
Sum of electronic and thermal Energies -1115.147295 Eh
Sum of electronic and thermal Enthalpies -1115.146351 Eh
Sum of electronic and thermal Free Energies -1115.234395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -1.2999 2.7027 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7878 -154.4755 -159.9923 -3.3004 8.0747 -0.9750

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