GENERAL INFO

Title: 000100303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 4
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: -1341.24939907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -3.0664 2.6104 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5804 -151.7603 -180.4967 -0.9881 0.1498 1.3410

JOB |

Energies

Energy Value Units
SCF Done: -1341.24939813 Eh
Zero-point correction 0.496934 Eh
Thermal correction to Energy 0.526899 Eh
Thermal correction to Enthalpy 0.527843 Eh
Thermal correction to Gibbs Free Energy 0.431766 Eh
Sum of electronic and zero-point Energies -1340.752464 Eh
Sum of electronic and thermal Energies -1340.722499 Eh
Sum of electronic and thermal Enthalpies -1340.721555 Eh
Sum of electronic and thermal Free Energies -1340.817632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 -3.0531 -2.6231 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5858 -152.5580 -180.5677 1.0429 0.1436 -1.5961

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