GENERAL INFO

Title: 000291651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181737
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: -1029.63189105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5806 0.2963 -0.6372 8.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1741 -117.4879 -129.6982 10.8442 3.1257 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1029.63188462 Eh
Zero-point correction 0.314414 Eh
Thermal correction to Energy 0.336255 Eh
Thermal correction to Enthalpy 0.337199 Eh
Thermal correction to Gibbs Free Energy 0.261552 Eh
Sum of electronic and zero-point Energies -1029.317470 Eh
Sum of electronic and thermal Energies -1029.295630 Eh
Sum of electronic and thermal Enthalpies -1029.294685 Eh
Sum of electronic and thermal Free Energies -1029.370333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5859 0.5822 -0.2426 8.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9196 -119.7860 -129.3046 11.6058 -1.1871 1.1245

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