GENERAL INFO

Title: 000262147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO
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: -1061.64650801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 0.0757 1.5749 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0229 -154.2529 -151.9426 -4.4261 -4.7337 1.6510

JOB |

Energies

Energy Value Units
SCF Done: -1061.64642123 Eh
Zero-point correction 0.492926 Eh
Thermal correction to Energy 0.515924 Eh
Thermal correction to Enthalpy 0.516869 Eh
Thermal correction to Gibbs Free Energy 0.438319 Eh
Sum of electronic and zero-point Energies -1061.153495 Eh
Sum of electronic and thermal Energies -1061.130497 Eh
Sum of electronic and thermal Enthalpies -1061.129553 Eh
Sum of electronic and thermal Free Energies -1061.208102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 -0.0209 -1.5641 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4948 -155.4601 -152.3068 0.5991 4.7861 0.4350

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