GENERAL INFO

Title: 000025376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.669038909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 1.9981 -0.8349 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7528 -80.9136 -80.1260 5.6201 2.3094 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -595.669042045 Eh
Zero-point correction 0.255179 Eh
Thermal correction to Energy 0.269528 Eh
Thermal correction to Enthalpy 0.270472 Eh
Thermal correction to Gibbs Free Energy 0.213718 Eh
Sum of electronic and zero-point Energies -595.413863 Eh
Sum of electronic and thermal Energies -595.399514 Eh
Sum of electronic and thermal Enthalpies -595.398570 Eh
Sum of electronic and thermal Free Energies -595.455324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8102 2.0512 -0.6321 2.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5674 -81.3523 -80.3500 5.6162 1.9953 -0.3404

Report data Creative Commons License
This HTML file Creative Commons License