GENERAL INFO

Title: 000108079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 4
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: -722.745977450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7041 2.4986 -2.4530 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2904 -77.8051 -84.8865 -4.4873 4.6747 -6.7016

JOB |

Energies

Energy Value Units
SCF Done: -722.745947688 Eh
Zero-point correction 0.223839 Eh
Thermal correction to Energy 0.239395 Eh
Thermal correction to Enthalpy 0.240340 Eh
Thermal correction to Gibbs Free Energy 0.178077 Eh
Sum of electronic and zero-point Energies -722.522108 Eh
Sum of electronic and thermal Energies -722.506552 Eh
Sum of electronic and thermal Enthalpies -722.505608 Eh
Sum of electronic and thermal Free Energies -722.567871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 3.3718 -1.0062 3.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5872 -73.2520 -89.1110 -5.5522 2.0130 -0.5862

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