GENERAL INFO

Title: 000109522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85252
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: -916.595419854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -1.1125 -2.4240 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2103 -100.2958 -111.3834 -6.2816 -9.2292 -3.5116

JOB |

Energies

Energy Value Units
SCF Done: -916.595457181 Eh
Zero-point correction 0.319061 Eh
Thermal correction to Energy 0.339529 Eh
Thermal correction to Enthalpy 0.340474 Eh
Thermal correction to Gibbs Free Energy 0.268244 Eh
Sum of electronic and zero-point Energies -916.276396 Eh
Sum of electronic and thermal Energies -916.255928 Eh
Sum of electronic and thermal Enthalpies -916.254984 Eh
Sum of electronic and thermal Free Energies -916.327213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 2.6304 0.3237 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5067 -115.1235 -100.5157 11.3536 -2.2448 -1.3352

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