GENERAL INFO

Title: 000218030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3O
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: -1131.73490100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9095 1.2890 -0.4479 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5109 -151.0420 -151.9623 13.3347 13.6564 -13.0648

JOB |

Energies

Energy Value Units
SCF Done: -1131.73487259 Eh
Zero-point correction 0.471365 Eh
Thermal correction to Energy 0.497729 Eh
Thermal correction to Enthalpy 0.498673 Eh
Thermal correction to Gibbs Free Energy 0.410368 Eh
Sum of electronic and zero-point Energies -1131.263508 Eh
Sum of electronic and thermal Energies -1131.237143 Eh
Sum of electronic and thermal Enthalpies -1131.236199 Eh
Sum of electronic and thermal Free Energies -1131.324505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 1.0588 -0.4215 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6795 -148.7655 -152.7906 8.1440 14.5312 -12.0273

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