GENERAL INFO

Title: 000243530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18BrN
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: -421.272455686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 0.2672 2.8175 2.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3294 -79.0478 -82.0613 -1.0131 9.4154 -0.4308

JOB |

Energies

Energy Value Units
SCF Done: -421.272493158 Eh
Zero-point correction 0.252701 Eh
Thermal correction to Energy 0.267462 Eh
Thermal correction to Enthalpy 0.268406 Eh
Thermal correction to Gibbs Free Energy 0.206448 Eh
Sum of electronic and zero-point Energies -421.019792 Eh
Sum of electronic and thermal Energies -421.005031 Eh
Sum of electronic and thermal Enthalpies -421.004087 Eh
Sum of electronic and thermal Free Energies -421.066045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3017 2.6246 -0.2958 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4334 -76.3521 -78.3712 -5.5224 2.2248 -1.7323

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