GENERAL INFO

Title: 000273234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O4
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: -840.524584371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5418 5.8767 -1.4217 7.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8622 -94.2447 -105.2958 -5.7166 -7.6294 -0.6918

JOB |

Energies

Energy Value Units
SCF Done: -840.524545153 Eh
Zero-point correction 0.307789 Eh
Thermal correction to Energy 0.328338 Eh
Thermal correction to Enthalpy 0.329282 Eh
Thermal correction to Gibbs Free Energy 0.253800 Eh
Sum of electronic and zero-point Energies -840.216756 Eh
Sum of electronic and thermal Energies -840.196207 Eh
Sum of electronic and thermal Enthalpies -840.195263 Eh
Sum of electronic and thermal Free Energies -840.270745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4295 5.0572 -1.9758 7.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9629 -98.0166 -104.5318 -6.9764 -8.3070 -0.9222

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