GENERAL INFO

Title: 000134834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1262.62781940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2212 3.0173 2.7484 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9663 -170.0956 -155.0061 20.8036 3.8020 -27.8332

JOB |

Energies

Energy Value Units
SCF Done: -1262.62773888 Eh
Zero-point correction 0.437831 Eh
Thermal correction to Energy 0.465397 Eh
Thermal correction to Enthalpy 0.466342 Eh
Thermal correction to Gibbs Free Energy 0.371906 Eh
Sum of electronic and zero-point Energies -1262.189907 Eh
Sum of electronic and thermal Energies -1262.162341 Eh
Sum of electronic and thermal Enthalpies -1262.161397 Eh
Sum of electronic and thermal Free Energies -1262.255833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 -3.1773 -2.7512 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2427 -177.9178 -155.6049 -19.5323 1.4948 -28.0133

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