GENERAL INFO

Title: 000193389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O4
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: -1030.81306681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1281 -5.0872 -1.5308 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9915 -136.8925 -137.7398 -3.3316 0.3926 3.4618

JOB |

Energies

Energy Value Units
SCF Done: -1030.81301764 Eh
Zero-point correction 0.336700 Eh
Thermal correction to Energy 0.359223 Eh
Thermal correction to Enthalpy 0.360167 Eh
Thermal correction to Gibbs Free Energy 0.279502 Eh
Sum of electronic and zero-point Energies -1030.476317 Eh
Sum of electronic and thermal Energies -1030.453795 Eh
Sum of electronic and thermal Enthalpies -1030.452851 Eh
Sum of electronic and thermal Free Energies -1030.533515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8485 4.8644 -1.9643 5.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3667 -136.5130 -136.2521 -6.6075 1.1847 -4.7863

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