GENERAL INFO

Title: 000211544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O2
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: -1243.78324347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2737 -2.9522 1.4191 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4851 -143.1080 -172.8524 -5.6879 4.6317 -0.8713

JOB |

Energies

Energy Value Units
SCF Done: -1243.78310761 Eh
Zero-point correction 0.461061 Eh
Thermal correction to Energy 0.485507 Eh
Thermal correction to Enthalpy 0.486451 Eh
Thermal correction to Gibbs Free Energy 0.405400 Eh
Sum of electronic and zero-point Energies -1243.322047 Eh
Sum of electronic and thermal Energies -1243.297601 Eh
Sum of electronic and thermal Enthalpies -1243.296657 Eh
Sum of electronic and thermal Free Energies -1243.377708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4705 -1.2817 1.4863 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8459 -150.3992 -173.1128 -5.1022 4.6701 0.3969

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