GENERAL INFO

Title: 000287880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O4
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: -1083.58963595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3334 -2.4409 2.4981 5.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2914 -133.7067 -128.7485 10.7705 0.7738 -2.0155

JOB |

Energies

Energy Value Units
SCF Done: -1083.58957774 Eh
Zero-point correction 0.305740 Eh
Thermal correction to Energy 0.328739 Eh
Thermal correction to Enthalpy 0.329684 Eh
Thermal correction to Gibbs Free Energy 0.250552 Eh
Sum of electronic and zero-point Energies -1083.283838 Eh
Sum of electronic and thermal Energies -1083.260838 Eh
Sum of electronic and thermal Enthalpies -1083.259894 Eh
Sum of electronic and thermal Free Energies -1083.339026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4492 3.2181 0.9133 5.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4099 -130.9672 -131.8817 9.7807 -5.5054 3.5067

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