GENERAL INFO

Title: 000297071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O3
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: -1280.87378238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9342 1.0515 -0.3131 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1116 -171.2938 -170.3356 -13.7010 0.7895 -3.6243

JOB |

Energies

Energy Value Units
SCF Done: -1280.87375966 Eh
Zero-point correction 0.460742 Eh
Thermal correction to Energy 0.486738 Eh
Thermal correction to Enthalpy 0.487682 Eh
Thermal correction to Gibbs Free Energy 0.400262 Eh
Sum of electronic and zero-point Energies -1280.413017 Eh
Sum of electronic and thermal Energies -1280.387022 Eh
Sum of electronic and thermal Enthalpies -1280.386077 Eh
Sum of electronic and thermal Free Energies -1280.473498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9726 -0.9039 -0.3998 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2512 -173.0180 -169.7443 -12.3355 -2.0530 3.3974

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