GENERAL INFO

Title: 000038543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 2 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: -548.236676875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7194 3.6659 1.7138 4.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4912 -112.2228 -109.7540 -10.6007 -2.6141 2.4772

JOB |

Energies

Energy Value Units
SCF Done: -548.236698446 Eh
Zero-point correction 0.262293 Eh
Thermal correction to Energy 0.279212 Eh
Thermal correction to Enthalpy 0.280156 Eh
Thermal correction to Gibbs Free Energy 0.213080 Eh
Sum of electronic and zero-point Energies -547.974405 Eh
Sum of electronic and thermal Energies -547.957486 Eh
Sum of electronic and thermal Enthalpies -547.956542 Eh
Sum of electronic and thermal Free Energies -548.023619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3301 3.3951 -1.0782 4.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2819 -104.1562 -110.5043 5.1175 1.3703 -3.4747

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