GENERAL INFO

Title: 000050934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -916.553475558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5564 -0.8987 -0.6343 1.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2359 -112.2392 -115.9452 14.5991 -8.3569 2.4554

JOB |

Energies

Energy Value Units
SCF Done: -916.553418581 Eh
Zero-point correction 0.316946 Eh
Thermal correction to Energy 0.337864 Eh
Thermal correction to Enthalpy 0.338808 Eh
Thermal correction to Gibbs Free Energy 0.262830 Eh
Sum of electronic and zero-point Energies -916.236473 Eh
Sum of electronic and thermal Energies -916.215555 Eh
Sum of electronic and thermal Enthalpies -916.214611 Eh
Sum of electronic and thermal Free Energies -916.290589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4827 -0.9255 0.6548 1.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4952 -109.8456 -115.7614 -13.9195 -8.0052 -1.8616

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