GENERAL INFO

Title: 000035104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 5
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: -599.640192143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0090 -5.7580 0.2108 6.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9523 -98.2195 -94.6005 9.7898 -0.0602 -0.3102

JOB |

Energies

Energy Value Units
SCF Done: -599.640219318 Eh
Zero-point correction 0.224878 Eh
Thermal correction to Energy 0.240527 Eh
Thermal correction to Enthalpy 0.241472 Eh
Thermal correction to Gibbs Free Energy 0.179238 Eh
Sum of electronic and zero-point Energies -599.415342 Eh
Sum of electronic and thermal Energies -599.399692 Eh
Sum of electronic and thermal Enthalpies -599.398748 Eh
Sum of electronic and thermal Free Energies -599.460982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9536 1.3274 -0.1501 6.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0046 -75.9408 -94.6004 -2.1284 -0.5848 -0.0009

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