GENERAL INFO

Title: 000103870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.89280152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3194 -2.9380 -0.7771 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2745 -141.1204 -155.3486 37.4019 14.5631 9.7982

JOB |

Energies

Energy Value Units
SCF Done: -1093.89280646 Eh
Zero-point correction 0.461964 Eh
Thermal correction to Energy 0.488745 Eh
Thermal correction to Enthalpy 0.489690 Eh
Thermal correction to Gibbs Free Energy 0.402996 Eh
Sum of electronic and zero-point Energies -1093.430842 Eh
Sum of electronic and thermal Energies -1093.404061 Eh
Sum of electronic and thermal Enthalpies -1093.403117 Eh
Sum of electronic and thermal Free Energies -1093.489811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6271 2.7665 0.9930 5.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5940 -135.9608 -160.7389 39.3112 6.3000 2.1848

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