GENERAL INFO

Title: 000242967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3
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: -917.616015263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1713 3.6411 -2.1883 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6716 -125.4824 -120.9589 3.3064 3.2583 -3.9509

JOB |

Energies

Energy Value Units
SCF Done: -917.616027890 Eh
Zero-point correction 0.328181 Eh
Thermal correction to Energy 0.347727 Eh
Thermal correction to Enthalpy 0.348671 Eh
Thermal correction to Gibbs Free Energy 0.278549 Eh
Sum of electronic and zero-point Energies -917.287847 Eh
Sum of electronic and thermal Energies -917.268301 Eh
Sum of electronic and thermal Enthalpies -917.267357 Eh
Sum of electronic and thermal Free Energies -917.337478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1849 -3.3543 -2.6061 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7260 -126.6500 -120.1693 2.9765 -3.3368 3.1449

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