GENERAL INFO

Title: 000212680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO2
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: -1134.36218402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3992 0.2609 -1.5995 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8474 -155.6828 -155.8015 2.2503 -2.9570 6.5297

JOB |

Energies

Energy Value Units
SCF Done: -1134.36219806 Eh
Zero-point correction 0.447893 Eh
Thermal correction to Energy 0.473751 Eh
Thermal correction to Enthalpy 0.474695 Eh
Thermal correction to Gibbs Free Energy 0.385673 Eh
Sum of electronic and zero-point Energies -1133.914305 Eh
Sum of electronic and thermal Energies -1133.888447 Eh
Sum of electronic and thermal Enthalpies -1133.887503 Eh
Sum of electronic and thermal Free Energies -1133.976525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4771 0.6505 1.3482 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8391 -150.4578 -159.4616 -2.6405 6.2068 3.7324

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