GENERAL INFO

Title: 000004418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1264.82250952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4155 -2.1697 -0.3073 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5196 -174.4186 -155.9895 4.5730 -5.9902 8.0353

JOB |

Energies

Energy Value Units
SCF Done: -1264.82237155 Eh
Zero-point correction 0.472150 Eh
Thermal correction to Energy 0.498518 Eh
Thermal correction to Enthalpy 0.499463 Eh
Thermal correction to Gibbs Free Energy 0.412078 Eh
Sum of electronic and zero-point Energies -1264.350222 Eh
Sum of electronic and thermal Energies -1264.323853 Eh
Sum of electronic and thermal Enthalpies -1264.322909 Eh
Sum of electronic and thermal Free Energies -1264.410294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0453 -2.3729 0.2846 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6504 -168.4422 -161.5706 3.5061 -4.3834 12.5113

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