GENERAL INFO

Title: 000290326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182693
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: -839.359155898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1964 2.4281 1.1251 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0507 -110.7053 -97.9500 2.9256 -0.6993 3.8023

JOB |

Energies

Energy Value Units
SCF Done: -839.358991698 Eh
Zero-point correction 0.290306 Eh
Thermal correction to Energy 0.306776 Eh
Thermal correction to Enthalpy 0.307720 Eh
Thermal correction to Gibbs Free Energy 0.245463 Eh
Sum of electronic and zero-point Energies -839.068685 Eh
Sum of electronic and thermal Energies -839.052216 Eh
Sum of electronic and thermal Enthalpies -839.051272 Eh
Sum of electronic and thermal Free Energies -839.113529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9483 -2.9938 0.4745 4.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9894 -106.7507 -101.3424 2.3640 2.2988 -6.6259

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