GENERAL INFO

Title: 000273743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170356
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: -839.316214086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6711 -9.0536 -0.9710 9.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1567 -106.3365 -98.9140 -1.5997 14.8129 3.5335

JOB |

Energies

Energy Value Units
SCF Done: -839.316175693 Eh
Zero-point correction 0.286434 Eh
Thermal correction to Energy 0.305215 Eh
Thermal correction to Enthalpy 0.306159 Eh
Thermal correction to Gibbs Free Energy 0.236771 Eh
Sum of electronic and zero-point Energies -839.029742 Eh
Sum of electronic and thermal Energies -839.010961 Eh
Sum of electronic and thermal Enthalpies -839.010016 Eh
Sum of electronic and thermal Free Energies -839.079405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9896 8.5815 -2.7319 9.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9517 -104.2969 -102.5277 -3.7384 -15.0930 6.2033

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