GENERAL INFO

Title: 000073002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1107.18611422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6657 2.3323 4.2470 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4119 -122.3623 -143.8073 3.2416 0.4797 1.7301

JOB |

Energies

Energy Value Units
SCF Done: -1107.18605819 Eh
Zero-point correction 0.363076 Eh
Thermal correction to Energy 0.387344 Eh
Thermal correction to Enthalpy 0.388288 Eh
Thermal correction to Gibbs Free Energy 0.304525 Eh
Sum of electronic and zero-point Energies -1106.822982 Eh
Sum of electronic and thermal Energies -1106.798714 Eh
Sum of electronic and thermal Enthalpies -1106.797770 Eh
Sum of electronic and thermal Free Energies -1106.881533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6545 -2.1774 -4.3382 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5926 -122.3045 -144.0311 -4.2086 0.3860 3.2562

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