GENERAL INFO

Title: 000282294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191369
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: -840.505149670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9145 -2.8580 0.2362 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2238 -107.4421 -98.7154 16.5938 0.5910 2.9834

JOB |

Energies

Energy Value Units
SCF Done: -840.505100185 Eh
Zero-point correction 0.309038 Eh
Thermal correction to Energy 0.327895 Eh
Thermal correction to Enthalpy 0.328839 Eh
Thermal correction to Gibbs Free Energy 0.259298 Eh
Sum of electronic and zero-point Energies -840.196063 Eh
Sum of electronic and thermal Energies -840.177205 Eh
Sum of electronic and thermal Enthalpies -840.176261 Eh
Sum of electronic and thermal Free Energies -840.245802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8898 2.8417 0.4376 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8540 -108.6203 -98.0093 -15.8380 -4.3110 0.3048

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