GENERAL INFO

Title: 000232953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.47752844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 0.9666 2.2291 2.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6325 -124.7854 -126.6246 8.6243 5.7594 2.9461

JOB |

Energies

Energy Value Units
SCF Done: -1029.47754092 Eh
Zero-point correction 0.311001 Eh
Thermal correction to Energy 0.333516 Eh
Thermal correction to Enthalpy 0.334460 Eh
Thermal correction to Gibbs Free Energy 0.257596 Eh
Sum of electronic and zero-point Energies -1029.166539 Eh
Sum of electronic and thermal Energies -1029.144025 Eh
Sum of electronic and thermal Enthalpies -1029.143081 Eh
Sum of electronic and thermal Free Energies -1029.219945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 -2.1885 -1.0592 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2009 -121.5159 -128.4072 -10.8771 3.6200 -0.7466

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