GENERAL INFO

Title: 000117504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -762.064553063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0495 1.6875 -0.6866 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7562 -81.7731 -90.4232 -12.6227 -10.2213 -1.9777

JOB |

Energies

Energy Value Units
SCF Done: -762.064530452 Eh
Zero-point correction 0.255944 Eh
Thermal correction to Energy 0.271659 Eh
Thermal correction to Enthalpy 0.272603 Eh
Thermal correction to Gibbs Free Energy 0.211880 Eh
Sum of electronic and zero-point Energies -761.808586 Eh
Sum of electronic and thermal Energies -761.792872 Eh
Sum of electronic and thermal Enthalpies -761.791928 Eh
Sum of electronic and thermal Free Energies -761.852651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 -3.4756 0.6172 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6432 -94.1225 -90.5506 -6.4999 2.5639 -10.6528

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