GENERAL INFO

Title: 000201846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -800.074466705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4685 -1.1050 -1.6831 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5199 -94.3566 -101.0884 -8.8549 -1.5953 -8.2808

JOB |

Energies

Energy Value Units
SCF Done: -800.074291287 Eh
Zero-point correction 0.259866 Eh
Thermal correction to Energy 0.275917 Eh
Thermal correction to Enthalpy 0.276861 Eh
Thermal correction to Gibbs Free Energy 0.214499 Eh
Sum of electronic and zero-point Energies -799.814426 Eh
Sum of electronic and thermal Energies -799.798374 Eh
Sum of electronic and thermal Enthalpies -799.797430 Eh
Sum of electronic and thermal Free Energies -799.859792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6970 -1.6540 -0.7727 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1432 -106.4602 -91.0851 -7.2251 4.4701 -5.1065

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