GENERAL INFO

Title: 000226694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4
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: -1031.82893214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7567 -2.4315 0.2574 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8796 -138.6593 -133.3180 10.9307 3.6601 -4.3790

JOB |

Energies

Energy Value Units
SCF Done: -1031.82893132 Eh
Zero-point correction 0.357876 Eh
Thermal correction to Energy 0.380341 Eh
Thermal correction to Enthalpy 0.381285 Eh
Thermal correction to Gibbs Free Energy 0.303933 Eh
Sum of electronic and zero-point Energies -1031.471055 Eh
Sum of electronic and thermal Energies -1031.448591 Eh
Sum of electronic and thermal Enthalpies -1031.447646 Eh
Sum of electronic and thermal Free Energies -1031.524998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4819 2.9142 -0.2058 5.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6513 -136.4831 -133.6353 -9.4851 -4.3505 -4.2763

Report data Creative Commons License
This HTML file Creative Commons License