GENERAL INFO

Title: 000152307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 3
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: -726.138801879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0816 -2.7181 2.3812 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6655 -87.5608 -92.3755 6.3853 8.0324 -3.5543

JOB |

Energies

Energy Value Units
SCF Done: -726.138771506 Eh
Zero-point correction 0.277666 Eh
Thermal correction to Energy 0.294202 Eh
Thermal correction to Enthalpy 0.295146 Eh
Thermal correction to Gibbs Free Energy 0.231638 Eh
Sum of electronic and zero-point Energies -725.861105 Eh
Sum of electronic and thermal Energies -725.844569 Eh
Sum of electronic and thermal Enthalpies -725.843625 Eh
Sum of electronic and thermal Free Energies -725.907134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1754 3.0939 1.8605 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8259 -86.7039 -94.5006 5.0817 -8.7902 2.5296

Report data Creative Commons License
This HTML file Creative Commons License