GENERAL INFO

Title: 000131655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -676.314111201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 -0.1495 0.8993 1.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1724 -101.1339 -98.0967 -0.2549 -1.4700 -2.5085

JOB |

Energies

Energy Value Units
SCF Done: -676.314070267 Eh
Zero-point correction 0.340071 Eh
Thermal correction to Energy 0.358581 Eh
Thermal correction to Enthalpy 0.359525 Eh
Thermal correction to Gibbs Free Energy 0.291183 Eh
Sum of electronic and zero-point Energies -675.973999 Eh
Sum of electronic and thermal Energies -675.955489 Eh
Sum of electronic and thermal Enthalpies -675.954545 Eh
Sum of electronic and thermal Free Energies -676.022887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 0.8473 0.2959 1.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3135 -98.8517 -100.4349 -1.0798 -0.1792 2.7622

Report data Creative Commons License
This HTML file Creative Commons License