GENERAL INFO

Title: 000279100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175665
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: -916.428529406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5164 -0.3589 0.7874 2.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4873 -118.4187 -109.6255 -5.3224 -3.3257 0.1837

JOB |

Energies

Energy Value Units
SCF Done: -916.428525630 Eh
Zero-point correction 0.305819 Eh
Thermal correction to Energy 0.325981 Eh
Thermal correction to Enthalpy 0.326925 Eh
Thermal correction to Gibbs Free Energy 0.254846 Eh
Sum of electronic and zero-point Energies -916.122706 Eh
Sum of electronic and thermal Energies -916.102545 Eh
Sum of electronic and thermal Enthalpies -916.101600 Eh
Sum of electronic and thermal Free Energies -916.173680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6036 0.1225 -0.5366 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6236 -117.5175 -110.4424 6.0776 3.0207 0.3166

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