GENERAL INFO

Title: 000266429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165894
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: -1134.45549469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1888 -2.1040 -2.6720 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7446 -150.4230 -158.3304 27.6220 -5.3323 1.0272

JOB |

Energies

Energy Value Units
SCF Done: -1134.45545786 Eh
Zero-point correction 0.452076 Eh
Thermal correction to Energy 0.475845 Eh
Thermal correction to Enthalpy 0.476789 Eh
Thermal correction to Gibbs Free Energy 0.395824 Eh
Sum of electronic and zero-point Energies -1134.003382 Eh
Sum of electronic and thermal Energies -1133.979613 Eh
Sum of electronic and thermal Enthalpies -1133.978669 Eh
Sum of electronic and thermal Free Energies -1134.059634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2516 -2.5394 2.1412 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7734 -151.9286 -158.2591 -25.8938 -10.9767 0.6203

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