GENERAL INFO

Title: 000011835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1261.51017611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3254 0.6571 -0.5978 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8733 -166.4584 -189.8198 8.8289 -34.3461 -1.5811

JOB |

Energies

Energy Value Units
SCF Done: -1261.51019284 Eh
Zero-point correction 0.417777 Eh
Thermal correction to Energy 0.444207 Eh
Thermal correction to Enthalpy 0.445152 Eh
Thermal correction to Gibbs Free Energy 0.357051 Eh
Sum of electronic and zero-point Energies -1261.092415 Eh
Sum of electronic and thermal Energies -1261.065985 Eh
Sum of electronic and thermal Enthalpies -1261.065041 Eh
Sum of electronic and thermal Free Energies -1261.153142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.7367 0.6757 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3186 -191.2114 -168.4705 33.7984 0.6286 -1.3460

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