GENERAL INFO

Title: 000073839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 1
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: -456.975611577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8316 1.0106 0.2700 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7733 -76.4484 -85.9616 4.2343 3.1498 -1.9367

JOB |

Energies

Energy Value Units
SCF Done: -456.975584323 Eh
Zero-point correction 0.215443 Eh
Thermal correction to Energy 0.228336 Eh
Thermal correction to Enthalpy 0.229280 Eh
Thermal correction to Gibbs Free Energy 0.175201 Eh
Sum of electronic and zero-point Energies -456.760141 Eh
Sum of electronic and thermal Energies -456.747248 Eh
Sum of electronic and thermal Enthalpies -456.746304 Eh
Sum of electronic and thermal Free Energies -456.800384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8237 -0.9686 0.4466 3.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5929 -76.5234 -85.7536 5.3608 -3.1940 1.7317

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