GENERAL INFO

Title: 000218367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O
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: -1168.64912617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9491 -1.0093 -0.2258 4.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2558 -149.6128 -168.0646 3.5771 -1.7231 3.6176

JOB |

Energies

Energy Value Units
SCF Done: -1168.64910016 Eh
Zero-point correction 0.458027 Eh
Thermal correction to Energy 0.482552 Eh
Thermal correction to Enthalpy 0.483496 Eh
Thermal correction to Gibbs Free Energy 0.403673 Eh
Sum of electronic and zero-point Energies -1168.191073 Eh
Sum of electronic and thermal Energies -1168.166548 Eh
Sum of electronic and thermal Enthalpies -1168.165604 Eh
Sum of electronic and thermal Free Energies -1168.245427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8917 -1.2268 -0.1279 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1868 -149.8131 -168.4084 5.4008 -1.9917 2.9099

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