GENERAL INFO

Title: 000216124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO2
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: -1135.59861344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0242 -0.8779 -0.6119 1.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0798 -155.5756 -153.6129 -0.9357 1.3468 0.6557

JOB |

Energies

Energy Value Units
SCF Done: -1135.59855899 Eh
Zero-point correction 0.472022 Eh
Thermal correction to Energy 0.496711 Eh
Thermal correction to Enthalpy 0.497655 Eh
Thermal correction to Gibbs Free Energy 0.414033 Eh
Sum of electronic and zero-point Energies -1135.126537 Eh
Sum of electronic and thermal Energies -1135.101848 Eh
Sum of electronic and thermal Enthalpies -1135.100904 Eh
Sum of electronic and thermal Free Energies -1135.184526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 -1.0685 0.0505 1.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1570 -154.4023 -154.9293 0.3729 1.7025 1.2550

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