GENERAL INFO

Title: 000283554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5
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: -1067.94179691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4514 0.2447 -4.1015 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8786 -125.7272 -137.4297 10.6427 13.5545 -0.7460

JOB |

Energies

Energy Value Units
SCF Done: -1067.94178671 Eh
Zero-point correction 0.335069 Eh
Thermal correction to Energy 0.357474 Eh
Thermal correction to Enthalpy 0.358418 Eh
Thermal correction to Gibbs Free Energy 0.280280 Eh
Sum of electronic and zero-point Energies -1067.606717 Eh
Sum of electronic and thermal Energies -1067.584312 Eh
Sum of electronic and thermal Enthalpies -1067.583368 Eh
Sum of electronic and thermal Free Energies -1067.661506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5126 0.5193 -4.0087 6.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2737 -126.2900 -137.6614 7.9541 15.1530 0.3865

Report data Creative Commons License
This HTML file Creative Commons License