GENERAL INFO

Title: 000109060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -675.390418954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -1.0460 2.1403 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4529 -92.3571 -100.3499 -1.2035 1.4175 3.7132

JOB |

Energies

Energy Value Units
SCF Done: -675.390339625 Eh
Zero-point correction 0.332743 Eh
Thermal correction to Energy 0.349736 Eh
Thermal correction to Enthalpy 0.350680 Eh
Thermal correction to Gibbs Free Energy 0.289674 Eh
Sum of electronic and zero-point Energies -675.057596 Eh
Sum of electronic and thermal Energies -675.040604 Eh
Sum of electronic and thermal Enthalpies -675.039660 Eh
Sum of electronic and thermal Free Energies -675.100666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1015 0.8562 2.2222 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4415 -91.8123 -101.0974 -1.1799 -1.2265 -3.0759

Report data Creative Commons License
This HTML file Creative Commons License