GENERAL INFO

Title: 000028759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1224.59756618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 -1.7113 -3.7908 4.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7883 -151.2547 -170.4833 -13.2378 -13.0818 2.4140

JOB |

Energies

Energy Value Units
SCF Done: -1224.59764818 Eh
Zero-point correction 0.432207 Eh
Thermal correction to Energy 0.459952 Eh
Thermal correction to Enthalpy 0.460896 Eh
Thermal correction to Gibbs Free Energy 0.370842 Eh
Sum of electronic and zero-point Energies -1224.165442 Eh
Sum of electronic and thermal Energies -1224.137696 Eh
Sum of electronic and thermal Enthalpies -1224.136752 Eh
Sum of electronic and thermal Free Energies -1224.226806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 3.6633 1.8755 4.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1502 -171.0735 -153.0412 -12.0791 -13.1482 -0.0661

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