GENERAL INFO

Title: 000214132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1138.00807413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3060 -0.0807 1.1609 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3055 -156.6669 -163.1593 1.4891 -4.5169 -1.3935

JOB |

Energies

Energy Value Units
SCF Done: -1138.00796550 Eh
Zero-point correction 0.512327 Eh
Thermal correction to Energy 0.540353 Eh
Thermal correction to Enthalpy 0.541297 Eh
Thermal correction to Gibbs Free Energy 0.451369 Eh
Sum of electronic and zero-point Energies -1137.495638 Eh
Sum of electronic and thermal Energies -1137.467613 Eh
Sum of electronic and thermal Enthalpies -1137.466669 Eh
Sum of electronic and thermal Free Energies -1137.556597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3106 0.0837 1.1522 2.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5863 -154.8164 -163.0294 4.9947 2.5808 -2.0890

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