GENERAL INFO

Title: 000211072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3
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: -918.736168233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1305 -2.7482 -6.8550 9.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1524 -118.9827 -125.4590 -4.7860 -14.1439 -0.7974

JOB |

Energies

Energy Value Units
SCF Done: -918.736086582 Eh
Zero-point correction 0.348096 Eh
Thermal correction to Energy 0.369912 Eh
Thermal correction to Enthalpy 0.370856 Eh
Thermal correction to Gibbs Free Energy 0.294347 Eh
Sum of electronic and zero-point Energies -918.387991 Eh
Sum of electronic and thermal Energies -918.366175 Eh
Sum of electronic and thermal Enthalpies -918.365230 Eh
Sum of electronic and thermal Free Energies -918.441739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3969 -2.2291 6.8003 9.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0581 -119.4480 -123.2830 -4.7344 14.6133 0.7916

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