GENERAL INFO

Title: 000122813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1223.47316635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4769 0.1084 -3.6407 5.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5844 -151.5384 -154.2939 -16.4905 9.5190 -6.5880

JOB |

Energies

Energy Value Units
SCF Done: -1223.47318635 Eh
Zero-point correction 0.415259 Eh
Thermal correction to Energy 0.439143 Eh
Thermal correction to Enthalpy 0.440087 Eh
Thermal correction to Gibbs Free Energy 0.361143 Eh
Sum of electronic and zero-point Energies -1223.057928 Eh
Sum of electronic and thermal Energies -1223.034044 Eh
Sum of electronic and thermal Enthalpies -1223.033099 Eh
Sum of electronic and thermal Free Energies -1223.112043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5587 -0.3447 -3.5239 5.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2973 -151.7461 -154.6416 -16.8887 -8.5877 6.6854

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