GENERAL INFO

Title: 000060300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45693
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: -916.622888386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2980 1.9311 -2.6020 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4717 -111.2441 -105.3076 1.8623 2.6178 3.6841

JOB |

Energies

Energy Value Units
SCF Done: -916.622876934 Eh
Zero-point correction 0.321209 Eh
Thermal correction to Energy 0.341917 Eh
Thermal correction to Enthalpy 0.342861 Eh
Thermal correction to Gibbs Free Energy 0.268582 Eh
Sum of electronic and zero-point Energies -916.301668 Eh
Sum of electronic and thermal Energies -916.280960 Eh
Sum of electronic and thermal Enthalpies -916.280015 Eh
Sum of electronic and thermal Free Energies -916.354295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6680 1.6675 -2.5741 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9587 -110.5177 -105.4134 0.6597 2.4310 3.8661

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