GENERAL INFO

Title: 000228934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O3
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: -688.046873403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6261 0.1762 -0.0147 0.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3639 -90.0131 -84.4791 19.1846 7.0823 -0.1478

JOB |

Energies

Energy Value Units
SCF Done: -688.046858904 Eh
Zero-point correction 0.272912 Eh
Thermal correction to Energy 0.288461 Eh
Thermal correction to Enthalpy 0.289405 Eh
Thermal correction to Gibbs Free Energy 0.228605 Eh
Sum of electronic and zero-point Energies -687.773947 Eh
Sum of electronic and thermal Energies -687.758398 Eh
Sum of electronic and thermal Enthalpies -687.757454 Eh
Sum of electronic and thermal Free Energies -687.818254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 -0.1273 0.0551 0.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8396 -87.2220 -84.7939 -20.4568 -1.8839 1.2275

Report data Creative Commons License
This HTML file Creative Commons License