GENERAL INFO

Title: 000198910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 5
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: -1337.84918294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1211 -0.0672 -2.1702 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7682 -184.4892 -167.0114 12.8074 8.6407 18.0795

JOB |

Energies

Energy Value Units
SCF Done: -1337.84920103 Eh
Zero-point correction 0.446613 Eh
Thermal correction to Energy 0.473224 Eh
Thermal correction to Enthalpy 0.474168 Eh
Thermal correction to Gibbs Free Energy 0.388974 Eh
Sum of electronic and zero-point Energies -1337.402588 Eh
Sum of electronic and thermal Energies -1337.375977 Eh
Sum of electronic and thermal Enthalpies -1337.375033 Eh
Sum of electronic and thermal Free Energies -1337.460228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1335 0.0107 2.1586 3.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2356 -184.7525 -168.3309 -10.5124 -9.1550 17.9363

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