GENERAL INFO

Title: 000035103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -598.411683198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8348 -5.4005 -0.3882 5.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2371 -97.0234 -91.5476 11.6549 -1.7167 -1.0993

JOB |

Energies

Energy Value Units
SCF Done: -598.411632972 Eh
Zero-point correction 0.202363 Eh
Thermal correction to Energy 0.217361 Eh
Thermal correction to Enthalpy 0.218305 Eh
Thermal correction to Gibbs Free Energy 0.156566 Eh
Sum of electronic and zero-point Energies -598.209270 Eh
Sum of electronic and thermal Energies -598.194272 Eh
Sum of electronic and thermal Enthalpies -598.193328 Eh
Sum of electronic and thermal Free Energies -598.255067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1109 2.5534 -0.2062 5.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4206 -76.4605 -91.6702 5.0585 0.9759 1.1525

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