GENERAL INFO

Title: 000293691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO3
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: -1170.34636639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1922 5.0681 -3.3523 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5684 -158.1828 -161.1596 -4.6601 -10.0900 12.6090

JOB |

Energies

Energy Value Units
SCF Done: -1170.34631693 Eh
Zero-point correction 0.429500 Eh
Thermal correction to Energy 0.452781 Eh
Thermal correction to Enthalpy 0.453725 Eh
Thermal correction to Gibbs Free Energy 0.374580 Eh
Sum of electronic and zero-point Energies -1169.916817 Eh
Sum of electronic and thermal Energies -1169.893536 Eh
Sum of electronic and thermal Enthalpies -1169.892592 Eh
Sum of electronic and thermal Free Energies -1169.971737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2002 4.6813 -3.8695 6.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9013 -155.7600 -165.1726 -6.4379 -8.8233 11.6452

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