GENERAL INFO

Title: 000153042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1092.78249620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2812 -0.9441 0.2893 2.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0279 -72.3952 -155.3146 -9.4708 7.1335 -2.7967

JOB |

Energies

Energy Value Units
SCF Done: -1092.78243397 Eh
Zero-point correction 0.444752 Eh
Thermal correction to Energy 0.469477 Eh
Thermal correction to Enthalpy 0.470421 Eh
Thermal correction to Gibbs Free Energy 0.388995 Eh
Sum of electronic and zero-point Energies -1092.337682 Eh
Sum of electronic and thermal Energies -1092.312957 Eh
Sum of electronic and thermal Enthalpies -1092.312013 Eh
Sum of electronic and thermal Free Energies -1092.393439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2210 2.1844 0.3908 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4792 -85.7725 -154.7222 -16.1221 -10.1129 1.5756

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