GENERAL INFO

Title: 000217109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125815
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: -1280.91724256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 3.9215 -0.8173 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1105 -175.2815 -174.1190 -11.2660 -5.8557 -3.1347

JOB |

Energies

Energy Value Units
SCF Done: -1280.91719313 Eh
Zero-point correction 0.461286 Eh
Thermal correction to Energy 0.487855 Eh
Thermal correction to Enthalpy 0.488800 Eh
Thermal correction to Gibbs Free Energy 0.401936 Eh
Sum of electronic and zero-point Energies -1280.455907 Eh
Sum of electronic and thermal Energies -1280.429338 Eh
Sum of electronic and thermal Enthalpies -1280.428394 Eh
Sum of electronic and thermal Free Energies -1280.515257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8021 2.8816 2.7334 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7512 -177.8307 -170.9875 11.4130 1.4477 1.8272

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