GENERAL INFO

Title: 000124716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1192.08391316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 1.5648 2.0083 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7413 -161.2413 -164.5162 10.7108 2.5649 -9.5288

JOB |

Energies

Energy Value Units
SCF Done: -1192.08392925 Eh
Zero-point correction 0.510124 Eh
Thermal correction to Energy 0.538029 Eh
Thermal correction to Enthalpy 0.538973 Eh
Thermal correction to Gibbs Free Energy 0.448799 Eh
Sum of electronic and zero-point Energies -1191.573805 Eh
Sum of electronic and thermal Energies -1191.545901 Eh
Sum of electronic and thermal Enthalpies -1191.544957 Eh
Sum of electronic and thermal Free Energies -1191.635130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 1.5255 2.0414 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8236 -160.6977 -164.9295 10.6594 2.6187 -9.2535

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