GENERAL INFO

Title: 000053210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 5
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: -1124.31843581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 1.8825 -0.4453 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6035 -132.4605 -130.7911 10.5718 -9.8186 5.0316

JOB |

Energies

Energy Value Units
SCF Done: -1124.31842392 Eh
Zero-point correction 0.372966 Eh
Thermal correction to Energy 0.398838 Eh
Thermal correction to Enthalpy 0.399783 Eh
Thermal correction to Gibbs Free Energy 0.314325 Eh
Sum of electronic and zero-point Energies -1123.945457 Eh
Sum of electronic and thermal Energies -1123.919586 Eh
Sum of electronic and thermal Enthalpies -1123.918641 Eh
Sum of electronic and thermal Free Energies -1124.004099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 -1.8845 0.4607 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9849 -131.6596 -131.4833 -10.5109 9.8941 4.8723

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