GENERAL INFO

Title: 000080174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50840
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: -676.347548765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8531 0.2427 0.1193 0.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3739 -101.7135 -90.7631 2.9681 -4.3908 4.8930

JOB |

Energies

Energy Value Units
SCF Done: -676.347513318 Eh
Zero-point correction 0.339560 Eh
Thermal correction to Energy 0.357827 Eh
Thermal correction to Enthalpy 0.358771 Eh
Thermal correction to Gibbs Free Energy 0.295315 Eh
Sum of electronic and zero-point Energies -676.007954 Eh
Sum of electronic and thermal Energies -675.989687 Eh
Sum of electronic and thermal Enthalpies -675.988743 Eh
Sum of electronic and thermal Free Energies -676.052198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 -0.2461 0.0253 0.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7228 -99.6597 -92.3729 2.3412 4.7817 -6.4916

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