GENERAL INFO

Title: 000147706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -898.758273788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7595 3.9632 0.4447 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4140 -151.2854 -150.0112 8.3428 0.3454 2.6892

JOB |

Energies

Energy Value Units
SCF Done: -898.758313503 Eh
Zero-point correction 0.404081 Eh
Thermal correction to Energy 0.425708 Eh
Thermal correction to Enthalpy 0.426652 Eh
Thermal correction to Gibbs Free Energy 0.352458 Eh
Sum of electronic and zero-point Energies -898.354232 Eh
Sum of electronic and thermal Energies -898.332605 Eh
Sum of electronic and thermal Enthalpies -898.331661 Eh
Sum of electronic and thermal Free Energies -898.405856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 -4.0031 -0.6678 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7929 -143.7737 -149.7966 -10.8069 -0.1130 2.7752

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