GENERAL INFO

Title: 000229366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.12839568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9777 3.7442 1.3731 5.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4912 -131.3508 -128.5376 2.8427 1.2511 3.0814

JOB |

Energies

Energy Value Units
SCF Done: -1033.12845805 Eh
Zero-point correction 0.385809 Eh
Thermal correction to Energy 0.406366 Eh
Thermal correction to Enthalpy 0.407310 Eh
Thermal correction to Gibbs Free Energy 0.335492 Eh
Sum of electronic and zero-point Energies -1032.742649 Eh
Sum of electronic and thermal Energies -1032.722092 Eh
Sum of electronic and thermal Enthalpies -1032.721148 Eh
Sum of electronic and thermal Free Energies -1032.792966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9831 3.9212 0.6920 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5572 -129.8132 -129.7211 3.2122 0.6080 3.2240

Report data Creative Commons License
This HTML file Creative Commons License