GENERAL INFO

Title: 000267536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4
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: -916.525777271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -1.4857 4.6531 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7801 -113.0940 -114.2455 -8.0304 7.3213 4.9325

JOB |

Energies

Energy Value Units
SCF Done: -916.525782082 Eh
Zero-point correction 0.315391 Eh
Thermal correction to Energy 0.337663 Eh
Thermal correction to Enthalpy 0.338607 Eh
Thermal correction to Gibbs Free Energy 0.263017 Eh
Sum of electronic and zero-point Energies -916.210391 Eh
Sum of electronic and thermal Energies -916.188119 Eh
Sum of electronic and thermal Enthalpies -916.187175 Eh
Sum of electronic and thermal Free Energies -916.262765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 3.5127 3.3742 4.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3383 -119.1639 -110.9467 -7.5229 -2.5542 -3.8257

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