GENERAL INFO

Title: 000262129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168715
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: -1061.65468224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2791 1.1781 -0.3352 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4225 -154.5197 -149.9666 -1.7871 -4.6761 -0.7773

JOB |

Energies

Energy Value Units
SCF Done: -1061.65468393 Eh
Zero-point correction 0.493222 Eh
Thermal correction to Energy 0.517074 Eh
Thermal correction to Enthalpy 0.518018 Eh
Thermal correction to Gibbs Free Energy 0.437081 Eh
Sum of electronic and zero-point Energies -1061.161462 Eh
Sum of electronic and thermal Energies -1061.137610 Eh
Sum of electronic and thermal Enthalpies -1061.136666 Eh
Sum of electronic and thermal Free Energies -1061.217603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2929 1.1714 -0.3466 1.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5578 -154.5714 -149.8444 -1.6907 -4.6447 -0.7714

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