GENERAL INFO

Title: 000141713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 N 2
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: -817.837593005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5480 -0.5736 3.3380 5.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0541 -129.6087 -138.5751 -8.3359 -4.0781 3.8252

JOB |

Energies

Energy Value Units
SCF Done: -817.837595371 Eh
Zero-point correction 0.298698 Eh
Thermal correction to Energy 0.318878 Eh
Thermal correction to Enthalpy 0.319822 Eh
Thermal correction to Gibbs Free Energy 0.247042 Eh
Sum of electronic and zero-point Energies -817.538898 Eh
Sum of electronic and thermal Energies -817.518718 Eh
Sum of electronic and thermal Enthalpies -817.517774 Eh
Sum of electronic and thermal Free Energies -817.590553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6463 -1.9992 2.5629 5.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0222 -133.1077 -133.3714 -8.1113 -5.0280 6.9556

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