GENERAL INFO

Title: 000288416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO3
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: -1208.37206332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7676 -0.3110 0.7744 1.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0687 -150.3187 -161.1891 6.0836 -5.5635 -9.9275

JOB |

Energies

Energy Value Units
SCF Done: -1208.37205371 Eh
Zero-point correction 0.430770 Eh
Thermal correction to Energy 0.457202 Eh
Thermal correction to Enthalpy 0.458147 Eh
Thermal correction to Gibbs Free Energy 0.370081 Eh
Sum of electronic and zero-point Energies -1207.941283 Eh
Sum of electronic and thermal Energies -1207.914851 Eh
Sum of electronic and thermal Enthalpies -1207.913907 Eh
Sum of electronic and thermal Free Energies -1208.001973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8174 0.4956 0.5265 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2255 -149.9434 -160.9963 5.5498 7.4747 9.2760

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