GENERAL INFO

Title: 000239211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144944
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: -917.623840320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0356 -1.6666 1.7839 4.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7105 -113.3062 -129.6855 -6.7002 -6.9955 -8.9163

JOB |

Energies

Energy Value Units
SCF Done: -917.623781208 Eh
Zero-point correction 0.327491 Eh
Thermal correction to Energy 0.347437 Eh
Thermal correction to Enthalpy 0.348381 Eh
Thermal correction to Gibbs Free Energy 0.277169 Eh
Sum of electronic and zero-point Energies -917.296290 Eh
Sum of electronic and thermal Energies -917.276344 Eh
Sum of electronic and thermal Enthalpies -917.275400 Eh
Sum of electronic and thermal Free Energies -917.346612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3849 1.1606 -1.2928 4.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2481 -117.7423 -127.3279 5.8650 6.1122 -12.6141

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