GENERAL INFO

Title: 000211563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.65864588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1274 -2.5381 -0.0900 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6222 -141.2069 -171.0510 -3.2619 5.5540 9.4075

JOB |

Energies

Energy Value Units
SCF Done: -1279.65862589 Eh
Zero-point correction 0.437140 Eh
Thermal correction to Energy 0.463196 Eh
Thermal correction to Enthalpy 0.464140 Eh
Thermal correction to Gibbs Free Energy 0.376666 Eh
Sum of electronic and zero-point Energies -1279.221486 Eh
Sum of electronic and thermal Energies -1279.195430 Eh
Sum of electronic and thermal Enthalpies -1279.194486 Eh
Sum of electronic and thermal Free Energies -1279.281960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6287 -1.7462 -0.1089 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8861 -144.6549 -171.9473 -11.6183 3.8234 9.7134

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