GENERAL INFO

Title: 000205984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.908677772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3733 -3.2534 1.7954 3.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1627 -136.6309 -128.6878 13.2457 -6.3877 -2.2072

JOB |

Energies

Energy Value Units
SCF Done: -993.908697139 Eh
Zero-point correction 0.354639 Eh
Thermal correction to Energy 0.377114 Eh
Thermal correction to Enthalpy 0.378058 Eh
Thermal correction to Gibbs Free Energy 0.299311 Eh
Sum of electronic and zero-point Energies -993.554058 Eh
Sum of electronic and thermal Energies -993.531583 Eh
Sum of electronic and thermal Enthalpies -993.530639 Eh
Sum of electronic and thermal Free Energies -993.609387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 2.3005 2.9328 3.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8437 -138.8113 -130.3631 1.4641 7.6055 -3.4969

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