GENERAL INFO

Title: 000044965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.169006793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2451 0.3269 2.8434 5.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5477 -97.5954 -97.3805 -9.2172 -3.5706 -4.6742

JOB |

Energies

Energy Value Units
SCF Done: -675.168998804 Eh
Zero-point correction 0.319150 Eh
Thermal correction to Energy 0.336948 Eh
Thermal correction to Enthalpy 0.337892 Eh
Thermal correction to Gibbs Free Energy 0.270424 Eh
Sum of electronic and zero-point Energies -674.849849 Eh
Sum of electronic and thermal Energies -674.832051 Eh
Sum of electronic and thermal Enthalpies -674.831107 Eh
Sum of electronic and thermal Free Energies -674.898575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2180 0.9721 -2.7447 5.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8828 -93.6899 -101.3680 6.2052 7.8339 -2.9362

Report data Creative Commons License
This HTML file Creative Commons License