GENERAL INFO

Title: 000259564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.18600053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3110 -0.7091 -2.3726 4.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8974 -125.9688 -135.0832 4.6280 10.9466 0.7995

JOB |

Energies

Energy Value Units
SCF Done: -1107.18600311 Eh
Zero-point correction 0.363875 Eh
Thermal correction to Energy 0.388460 Eh
Thermal correction to Enthalpy 0.389404 Eh
Thermal correction to Gibbs Free Energy 0.304334 Eh
Sum of electronic and zero-point Energies -1106.822128 Eh
Sum of electronic and thermal Energies -1106.797543 Eh
Sum of electronic and thermal Enthalpies -1106.796599 Eh
Sum of electronic and thermal Free Energies -1106.881669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5314 -2.0206 -0.3314 4.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4152 -132.7215 -126.2037 -8.9833 -3.3541 1.9446

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