GENERAL INFO

Title: 000085948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 4
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: -1030.71037846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8625 3.3689 1.3059 6.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6713 -132.4153 -129.8051 19.2820 8.6666 -6.9559

JOB |

Energies

Energy Value Units
SCF Done: -1030.71029423 Eh
Zero-point correction 0.339934 Eh
Thermal correction to Energy 0.359009 Eh
Thermal correction to Enthalpy 0.359953 Eh
Thermal correction to Gibbs Free Energy 0.290224 Eh
Sum of electronic and zero-point Energies -1030.370361 Eh
Sum of electronic and thermal Energies -1030.351285 Eh
Sum of electronic and thermal Enthalpies -1030.350341 Eh
Sum of electronic and thermal Free Energies -1030.420071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8998 -3.5256 0.4358 6.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4657 -136.7044 -125.0151 -21.5522 1.2233 -2.5477

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