GENERAL INFO

Title: 000047894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30879
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: -1107.16758702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6619 2.8319 -1.9902 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0423 -138.3017 -134.2727 -0.2828 -3.3847 7.0798

JOB |

Energies

Energy Value Units
SCF Done: -1107.16751767 Eh
Zero-point correction 0.362818 Eh
Thermal correction to Energy 0.387264 Eh
Thermal correction to Enthalpy 0.388208 Eh
Thermal correction to Gibbs Free Energy 0.302309 Eh
Sum of electronic and zero-point Energies -1106.804700 Eh
Sum of electronic and thermal Energies -1106.780254 Eh
Sum of electronic and thermal Enthalpies -1106.779309 Eh
Sum of electronic and thermal Free Energies -1106.865209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5220 -3.4285 1.1085 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1064 -140.7021 -131.5408 -0.2884 0.5557 5.2270

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