GENERAL INFO

Title: 000251369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O4
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: -995.163729393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7554 -1.5330 -0.8859 2.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0314 -127.1628 -120.7729 -5.1930 8.2038 1.2128

JOB |

Energies

Energy Value Units
SCF Done: -995.163653270 Eh
Zero-point correction 0.378540 Eh
Thermal correction to Energy 0.400934 Eh
Thermal correction to Enthalpy 0.401878 Eh
Thermal correction to Gibbs Free Energy 0.324430 Eh
Sum of electronic and zero-point Energies -994.785114 Eh
Sum of electronic and thermal Energies -994.762720 Eh
Sum of electronic and thermal Enthalpies -994.761775 Eh
Sum of electronic and thermal Free Energies -994.839224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7285 1.2066 1.3330 2.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9586 -126.0439 -120.1302 8.3292 -5.6239 -1.9868

Report data Creative Commons License
This HTML file Creative Commons License