GENERAL INFO

Title: 000217918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO3
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: -1132.24123454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0291 1.8540 0.2412 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4087 -142.9755 -152.1718 5.4800 5.2509 2.9025

JOB |

Energies

Energy Value Units
SCF Done: -1132.24132016 Eh
Zero-point correction 0.423714 Eh
Thermal correction to Energy 0.445562 Eh
Thermal correction to Enthalpy 0.446506 Eh
Thermal correction to Gibbs Free Energy 0.371480 Eh
Sum of electronic and zero-point Energies -1131.817606 Eh
Sum of electronic and thermal Energies -1131.795758 Eh
Sum of electronic and thermal Enthalpies -1131.794814 Eh
Sum of electronic and thermal Free Energies -1131.869840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9800 -1.9416 -0.1549 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5341 -142.6018 -152.6033 6.6163 -4.5593 -1.3545

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