GENERAL INFO

Title: 000019601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -596.856774446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3423 -2.3374 -1.0453 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5789 -84.5998 -80.9627 7.0609 -0.9357 -2.3686

JOB |

Energies

Energy Value Units
SCF Done: -596.856766406 Eh
Zero-point correction 0.274830 Eh
Thermal correction to Energy 0.291329 Eh
Thermal correction to Enthalpy 0.292274 Eh
Thermal correction to Gibbs Free Energy 0.228403 Eh
Sum of electronic and zero-point Energies -596.581936 Eh
Sum of electronic and thermal Energies -596.565437 Eh
Sum of electronic and thermal Enthalpies -596.564493 Eh
Sum of electronic and thermal Free Energies -596.628364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3597 2.4311 -0.7753 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9104 -85.2793 -80.5178 7.3512 1.5019 1.8654

Report data Creative Commons License
This HTML file Creative Commons License