GENERAL INFO

Title: 000212021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O3
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: -956.834754155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9535 -6.2647 -0.0883 6.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0203 -133.1384 -122.7309 21.3112 13.2741 -4.5737

JOB |

Energies

Energy Value Units
SCF Done: -956.834727641 Eh
Zero-point correction 0.358915 Eh
Thermal correction to Energy 0.378851 Eh
Thermal correction to Enthalpy 0.379795 Eh
Thermal correction to Gibbs Free Energy 0.307246 Eh
Sum of electronic and zero-point Energies -956.475813 Eh
Sum of electronic and thermal Energies -956.455876 Eh
Sum of electronic and thermal Enthalpies -956.454932 Eh
Sum of electronic and thermal Free Energies -956.527482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 -6.1110 1.3717 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4608 -130.8863 -125.6940 -17.8962 16.9615 6.5910

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