GENERAL INFO

Title: 000118268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 2
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: -651.022738697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4018 0.2246 -1.5803 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2602 -99.8516 -83.8049 -7.0997 -0.0905 -2.6730

JOB |

Energies

Energy Value Units
SCF Done: -651.022696282 Eh
Zero-point correction 0.272946 Eh
Thermal correction to Energy 0.288582 Eh
Thermal correction to Enthalpy 0.289527 Eh
Thermal correction to Gibbs Free Energy 0.230413 Eh
Sum of electronic and zero-point Energies -650.749750 Eh
Sum of electronic and thermal Energies -650.734114 Eh
Sum of electronic and thermal Enthalpies -650.733170 Eh
Sum of electronic and thermal Free Energies -650.792283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3803 -0.5003 1.5641 3.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7450 -98.7944 -85.1151 7.0169 0.8205 -4.9013

Report data Creative Commons License
This HTML file Creative Commons License