GENERAL INFO

Title: 000263187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4
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: -839.345130099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 -0.5714 -1.2869 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4946 -99.6318 -116.3321 -8.9245 -3.1395 -7.7421

JOB |

Energies

Energy Value Units
SCF Done: -839.345163268 Eh
Zero-point correction 0.287672 Eh
Thermal correction to Energy 0.305877 Eh
Thermal correction to Enthalpy 0.306822 Eh
Thermal correction to Gibbs Free Energy 0.239159 Eh
Sum of electronic and zero-point Energies -839.057492 Eh
Sum of electronic and thermal Energies -839.039286 Eh
Sum of electronic and thermal Enthalpies -839.038342 Eh
Sum of electronic and thermal Free Energies -839.106004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 1.4431 -0.0701 1.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8546 -118.6370 -97.4918 -8.1807 -6.3224 1.7619

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