GENERAL INFO

Title: 000043622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1185.38493610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6371 -2.3373 0.4284 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0903 -150.8585 -156.3330 23.8909 1.7484 2.9779

JOB |

Energies

Energy Value Units
SCF Done: -1185.38492674 Eh
Zero-point correction 0.408923 Eh
Thermal correction to Energy 0.432525 Eh
Thermal correction to Enthalpy 0.433469 Eh
Thermal correction to Gibbs Free Energy 0.353154 Eh
Sum of electronic and zero-point Energies -1184.976003 Eh
Sum of electronic and thermal Energies -1184.952402 Eh
Sum of electronic and thermal Enthalpies -1184.951458 Eh
Sum of electronic and thermal Free Energies -1185.031773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6564 -2.3233 -0.3837 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2106 -151.5136 -156.2783 -23.8717 2.0115 -3.4169

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