GENERAL INFO

Title: 000035042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26724
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: -599.645672993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9863 0.3198 -1.2508 5.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0828 -76.9069 -94.1756 1.2663 -7.1209 0.4161

JOB |

Energies

Energy Value Units
SCF Done: -599.645645916 Eh
Zero-point correction 0.225996 Eh
Thermal correction to Energy 0.241585 Eh
Thermal correction to Enthalpy 0.242529 Eh
Thermal correction to Gibbs Free Energy 0.179301 Eh
Sum of electronic and zero-point Energies -599.419650 Eh
Sum of electronic and thermal Energies -599.404061 Eh
Sum of electronic and thermal Enthalpies -599.403117 Eh
Sum of electronic and thermal Free Energies -599.466345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1156 0.0094 0.6097 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4680 -76.8282 -92.2448 0.0196 -5.2290 0.0393

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