GENERAL INFO

Title: 000003156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 2
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: -1190.89785921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1195 -1.4201 1.0528 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1664 -151.5158 -155.1841 -2.5419 9.2013 -1.6143

JOB |

Energies

Energy Value Units
SCF Done: -1190.89778567 Eh
Zero-point correction 0.490391 Eh
Thermal correction to Energy 0.516593 Eh
Thermal correction to Enthalpy 0.517537 Eh
Thermal correction to Gibbs Free Energy 0.431666 Eh
Sum of electronic and zero-point Energies -1190.407395 Eh
Sum of electronic and thermal Energies -1190.381192 Eh
Sum of electronic and thermal Enthalpies -1190.380248 Eh
Sum of electronic and thermal Free Energies -1190.466120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8935 -1.8054 -0.8795 2.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8403 -151.3615 -155.5175 -3.4170 8.2128 2.1296

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