GENERAL INFO

Title: 000267623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4
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: -992.652038115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3786 -8.7914 0.4486 10.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3612 -143.2588 -122.4934 5.4158 -1.9848 -2.5090

JOB |

Energies

Energy Value Units
SCF Done: -992.652044772 Eh
Zero-point correction 0.330291 Eh
Thermal correction to Energy 0.352595 Eh
Thermal correction to Enthalpy 0.353539 Eh
Thermal correction to Gibbs Free Energy 0.275341 Eh
Sum of electronic and zero-point Energies -992.321754 Eh
Sum of electronic and thermal Energies -992.299450 Eh
Sum of electronic and thermal Enthalpies -992.298506 Eh
Sum of electronic and thermal Free Energies -992.376704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3019 6.0922 -0.6208 10.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2112 -131.8972 -123.9688 20.2403 -3.2819 4.7454

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