GENERAL INFO

Title: 000251782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154761
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: -992.731367709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 5.0251 -0.7531 5.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8748 -116.7273 -124.3602 3.6328 9.8211 1.1808

JOB |

Energies

Energy Value Units
SCF Done: -992.731352559 Eh
Zero-point correction 0.333559 Eh
Thermal correction to Energy 0.354886 Eh
Thermal correction to Enthalpy 0.355831 Eh
Thermal correction to Gibbs Free Energy 0.281895 Eh
Sum of electronic and zero-point Energies -992.397793 Eh
Sum of electronic and thermal Energies -992.376466 Eh
Sum of electronic and thermal Enthalpies -992.375522 Eh
Sum of electronic and thermal Free Energies -992.449458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 5.0473 0.7131 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7293 -115.8774 -124.2225 -4.4552 10.0513 -2.5165

Report data Creative Commons License
This HTML file Creative Commons License