GENERAL INFO

Title: 000275635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4
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: -991.518021826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3070 4.2705 3.2991 5.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9019 -130.7316 -110.5144 3.1427 -3.0795 -6.3051

JOB |

Energies

Energy Value Units
SCF Done: -991.517986117 Eh
Zero-point correction 0.308834 Eh
Thermal correction to Energy 0.329843 Eh
Thermal correction to Enthalpy 0.330788 Eh
Thermal correction to Gibbs Free Energy 0.254932 Eh
Sum of electronic and zero-point Energies -991.209152 Eh
Sum of electronic and thermal Energies -991.188143 Eh
Sum of electronic and thermal Enthalpies -991.187199 Eh
Sum of electronic and thermal Free Energies -991.263054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0548 -2.2578 -5.0117 5.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6652 -120.7285 -122.5725 -3.4347 1.4423 -11.9021

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