GENERAL INFO

Title: 000206225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124177
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: -839.348296982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 1.7132 -0.8066 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2956 -110.1262 -96.5714 6.4320 5.8402 1.3921

JOB |

Energies

Energy Value Units
SCF Done: -839.348286558 Eh
Zero-point correction 0.285890 Eh
Thermal correction to Energy 0.304801 Eh
Thermal correction to Enthalpy 0.305745 Eh
Thermal correction to Gibbs Free Energy 0.238458 Eh
Sum of electronic and zero-point Energies -839.062396 Eh
Sum of electronic and thermal Energies -839.043485 Eh
Sum of electronic and thermal Enthalpies -839.042541 Eh
Sum of electronic and thermal Free Energies -839.109828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 1.6493 -1.0138 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9490 -111.4236 -98.1984 5.8889 5.8290 1.6911

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