GENERAL INFO

Title: 000144764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 3
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: -1266.03281132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6777 -1.1430 0.3018 3.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5979 -183.4226 -172.4167 26.7641 -14.1818 -0.2322

JOB |

Energies

Energy Value Units
SCF Done: -1266.03274492 Eh
Zero-point correction 0.487060 Eh
Thermal correction to Energy 0.517383 Eh
Thermal correction to Enthalpy 0.518328 Eh
Thermal correction to Gibbs Free Energy 0.418299 Eh
Sum of electronic and zero-point Energies -1265.545685 Eh
Sum of electronic and thermal Energies -1265.515362 Eh
Sum of electronic and thermal Enthalpies -1265.514417 Eh
Sum of electronic and thermal Free Energies -1265.614446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7764 -0.6718 -0.4493 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1614 -178.5290 -170.6031 -20.9741 -21.8064 0.1109

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