GENERAL INFO

Title: 000045561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31805
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: -1262.55853646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2133 -2.0493 -1.5801 7.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3723 -158.9239 -157.2536 18.6443 9.5661 -4.4766

JOB |

Energies

Energy Value Units
SCF Done: -1262.55841858 Eh
Zero-point correction 0.436991 Eh
Thermal correction to Energy 0.464590 Eh
Thermal correction to Enthalpy 0.465534 Eh
Thermal correction to Gibbs Free Energy 0.373922 Eh
Sum of electronic and zero-point Energies -1262.121428 Eh
Sum of electronic and thermal Energies -1262.093828 Eh
Sum of electronic and thermal Enthalpies -1262.092884 Eh
Sum of electronic and thermal Free Energies -1262.184496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1460 2.3694 -1.4340 7.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8687 -160.7717 -156.8007 21.6372 -7.9657 4.4106

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