GENERAL INFO

Title: 000288576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184060
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: -916.433315761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7280 -1.2406 3.3669 5.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8636 -121.7653 -117.9323 -11.4874 -7.0905 -0.3091

JOB |

Energies

Energy Value Units
SCF Done: -916.433341348 Eh
Zero-point correction 0.306978 Eh
Thermal correction to Energy 0.326710 Eh
Thermal correction to Enthalpy 0.327654 Eh
Thermal correction to Gibbs Free Energy 0.253824 Eh
Sum of electronic and zero-point Energies -916.126364 Eh
Sum of electronic and thermal Energies -916.106632 Eh
Sum of electronic and thermal Enthalpies -916.105687 Eh
Sum of electronic and thermal Free Energies -916.179517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8664 1.2617 -3.1993 5.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7827 -120.9793 -118.3916 11.8687 7.1092 -0.7162

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