GENERAL INFO

Title: 000213844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN2
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: -665.652924744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9059 -2.1636 -1.0075 6.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6837 -104.6341 -108.7391 3.4470 -1.3755 -4.6470

JOB |

Energies

Energy Value Units
SCF Done: -665.652942155 Eh
Zero-point correction 0.276460 Eh
Thermal correction to Energy 0.294014 Eh
Thermal correction to Enthalpy 0.294958 Eh
Thermal correction to Gibbs Free Energy 0.227654 Eh
Sum of electronic and zero-point Energies -665.376482 Eh
Sum of electronic and thermal Energies -665.358929 Eh
Sum of electronic and thermal Enthalpies -665.357984 Eh
Sum of electronic and thermal Free Energies -665.425288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9664 1.9126 1.1506 6.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0224 -103.3354 -110.3452 -5.3311 -0.5653 -3.9053

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