GENERAL INFO

Title: 000121141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1278.99892276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9960 -14.9415 3.2039 15.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1810 -128.4579 -153.0326 -5.5777 -13.0804 -1.0484

JOB |

Energies

Energy Value Units
SCF Done: -1278.99897009 Eh
Zero-point correction 0.443493 Eh
Thermal correction to Energy 0.469407 Eh
Thermal correction to Enthalpy 0.470351 Eh
Thermal correction to Gibbs Free Energy 0.384102 Eh
Sum of electronic and zero-point Energies -1278.555477 Eh
Sum of electronic and thermal Energies -1278.529563 Eh
Sum of electronic and thermal Enthalpies -1278.528619 Eh
Sum of electronic and thermal Free Energies -1278.614868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9518 7.3250 1.0882 15.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1539 -147.7398 -150.7736 17.8860 8.1680 -11.0933

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