GENERAL INFO

Title: 000111898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.18333216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9840 1.1753 -0.3470 5.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7041 -144.5987 -138.4758 7.0014 -0.8801 -17.6824

JOB |

Energies

Energy Value Units
SCF Done: -1012.18330726 Eh
Zero-point correction 0.411337 Eh
Thermal correction to Energy 0.435637 Eh
Thermal correction to Enthalpy 0.436581 Eh
Thermal correction to Gibbs Free Energy 0.355926 Eh
Sum of electronic and zero-point Energies -1011.771971 Eh
Sum of electronic and thermal Energies -1011.747670 Eh
Sum of electronic and thermal Enthalpies -1011.746726 Eh
Sum of electronic and thermal Free Energies -1011.827381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4916 1.5186 0.2134 8.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5427 -122.9452 -159.2731 7.0867 1.9442 -4.1642

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