GENERAL INFO

Title: 000218370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24BrN3
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: -1067.04800323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0181 3.1482 0.7363 3.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8527 -170.8507 -161.8168 -5.9417 -1.2475 2.1489

JOB |

Energies

Energy Value Units
SCF Done: -1067.04800046 Eh
Zero-point correction 0.416150 Eh
Thermal correction to Energy 0.440051 Eh
Thermal correction to Enthalpy 0.440995 Eh
Thermal correction to Gibbs Free Energy 0.358784 Eh
Sum of electronic and zero-point Energies -1066.631850 Eh
Sum of electronic and thermal Energies -1066.607950 Eh
Sum of electronic and thermal Enthalpies -1066.607006 Eh
Sum of electronic and thermal Free Energies -1066.689216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 -3.1114 0.3042 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6755 -164.5807 -164.0005 3.8342 -1.1008 4.4128

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