GENERAL INFO

Title: 000266700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4
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: -802.503846509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 -1.2269 2.7966 3.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2194 -91.8011 -100.2562 1.3811 2.4486 2.8852

JOB |

Energies

Energy Value Units
SCF Done: -802.503843785 Eh
Zero-point correction 0.302745 Eh
Thermal correction to Energy 0.322449 Eh
Thermal correction to Enthalpy 0.323393 Eh
Thermal correction to Gibbs Free Energy 0.251176 Eh
Sum of electronic and zero-point Energies -802.201099 Eh
Sum of electronic and thermal Energies -802.181395 Eh
Sum of electronic and thermal Enthalpies -802.180451 Eh
Sum of electronic and thermal Free Energies -802.252668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5797 1.2391 -2.8731 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0552 -90.7724 -101.5346 -2.6673 -2.4733 2.8377

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