GENERAL INFO

Title: 000100889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 3
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: -1094.69601498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6012 2.3872 0.7786 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1698 -143.8513 -166.3008 1.0050 -8.3348 2.2310

JOB |

Energies

Energy Value Units
SCF Done: -1094.69591046 Eh
Zero-point correction 0.472305 Eh
Thermal correction to Energy 0.498609 Eh
Thermal correction to Enthalpy 0.499553 Eh
Thermal correction to Gibbs Free Energy 0.409993 Eh
Sum of electronic and zero-point Energies -1094.223605 Eh
Sum of electronic and thermal Energies -1094.197301 Eh
Sum of electronic and thermal Enthalpies -1094.196357 Eh
Sum of electronic and thermal Free Energies -1094.285918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1010 -1.6352 0.8802 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8298 -144.1481 -166.3940 1.3131 7.7642 -3.5095

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