GENERAL INFO

Title: 000290322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.453987032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9173 3.9790 -1.9699 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7354 -129.7487 -117.1335 20.7610 5.2134 -4.5156

JOB |

Energies

Energy Value Units
SCF Done: -916.453982486 Eh
Zero-point correction 0.307753 Eh
Thermal correction to Energy 0.327067 Eh
Thermal correction to Enthalpy 0.328011 Eh
Thermal correction to Gibbs Free Energy 0.252974 Eh
Sum of electronic and zero-point Energies -916.146230 Eh
Sum of electronic and thermal Energies -916.126916 Eh
Sum of electronic and thermal Enthalpies -916.125972 Eh
Sum of electronic and thermal Free Energies -916.201008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 3.9484 -2.0250 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1457 -129.0536 -117.0757 20.8280 5.3874 -3.9716

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