GENERAL INFO

Title: 000142698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 1
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: -715.593757173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 -1.5925 -0.4910 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6834 -101.8900 -109.2371 -5.9113 -2.1924 2.0131

JOB |

Energies

Energy Value Units
SCF Done: -715.593806791 Eh
Zero-point correction 0.369365 Eh
Thermal correction to Energy 0.389357 Eh
Thermal correction to Enthalpy 0.390301 Eh
Thermal correction to Gibbs Free Energy 0.318665 Eh
Sum of electronic and zero-point Energies -715.224441 Eh
Sum of electronic and thermal Energies -715.204450 Eh
Sum of electronic and thermal Enthalpies -715.203506 Eh
Sum of electronic and thermal Free Energies -715.275142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 1.6654 -0.0089 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1520 -101.4635 -109.7364 -6.7006 0.4473 0.2772

Report data Creative Commons License
This HTML file Creative Commons License