GENERAL INFO

Title: 000117913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90409
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: -1107.16583488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2856 2.0370 -2.0926 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2210 -129.4038 -132.8613 -13.9561 13.2739 -5.6339

JOB |

Energies

Energy Value Units
SCF Done: -1107.16582427 Eh
Zero-point correction 0.363087 Eh
Thermal correction to Energy 0.387707 Eh
Thermal correction to Enthalpy 0.388651 Eh
Thermal correction to Gibbs Free Energy 0.306288 Eh
Sum of electronic and zero-point Energies -1106.802738 Eh
Sum of electronic and thermal Energies -1106.778117 Eh
Sum of electronic and thermal Enthalpies -1106.777173 Eh
Sum of electronic and thermal Free Energies -1106.859537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3019 2.6808 1.1260 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6890 -125.8720 -136.3963 18.0762 6.8272 2.6731

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