GENERAL INFO

Title: 000275335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.225846261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1373 -3.1070 -2.9409 4.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4828 -91.8498 -111.5250 -0.0962 7.5510 7.9506

JOB |

Energies

Energy Value Units
SCF Done: -840.225783784 Eh
Zero-point correction 0.291682 Eh
Thermal correction to Energy 0.310180 Eh
Thermal correction to Enthalpy 0.311124 Eh
Thermal correction to Gibbs Free Energy 0.242288 Eh
Sum of electronic and zero-point Energies -839.934102 Eh
Sum of electronic and thermal Energies -839.915604 Eh
Sum of electronic and thermal Enthalpies -839.914660 Eh
Sum of electronic and thermal Free Energies -839.983496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2409 4.1421 -0.9500 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2189 -90.8225 -114.0705 2.9885 -5.4470 5.3591

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