GENERAL INFO

Title: 000240007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.258113335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 1.1495 1.7364 2.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5431 -96.4071 -94.7957 18.6566 -8.4744 1.0385

JOB |

Energies

Energy Value Units
SCF Done: -801.258052570 Eh
Zero-point correction 0.279599 Eh
Thermal correction to Energy 0.298664 Eh
Thermal correction to Enthalpy 0.299608 Eh
Thermal correction to Gibbs Free Energy 0.226513 Eh
Sum of electronic and zero-point Energies -800.978453 Eh
Sum of electronic and thermal Energies -800.959389 Eh
Sum of electronic and thermal Enthalpies -800.958445 Eh
Sum of electronic and thermal Free Energies -801.031539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 -1.2188 1.6966 2.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3410 -92.1408 -94.8027 17.3217 8.8836 0.7095

Report data Creative Commons License
This HTML file Creative Commons License