GENERAL INFO

Title: 000154551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97600
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: -722.766533687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7871 -0.2991 5.5006 6.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4061 -72.9451 -91.1384 -7.2326 5.4458 2.3483

JOB |

Energies

Energy Value Units
SCF Done: -722.766516034 Eh
Zero-point correction 0.224058 Eh
Thermal correction to Energy 0.239578 Eh
Thermal correction to Enthalpy 0.240522 Eh
Thermal correction to Gibbs Free Energy 0.182030 Eh
Sum of electronic and zero-point Energies -722.542458 Eh
Sum of electronic and thermal Energies -722.526938 Eh
Sum of electronic and thermal Enthalpies -722.525994 Eh
Sum of electronic and thermal Free Energies -722.584486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 1.1636 -5.5276 6.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1166 -73.4618 -90.9638 5.8599 7.6401 1.4181

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