GENERAL INFO

Title: 000054066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -805.577885230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 -0.9384 -3.9690 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3909 -100.7713 -114.6024 7.0566 0.0164 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -805.577871732 Eh
Zero-point correction 0.340170 Eh
Thermal correction to Energy 0.359573 Eh
Thermal correction to Enthalpy 0.360517 Eh
Thermal correction to Gibbs Free Energy 0.290421 Eh
Sum of electronic and zero-point Energies -805.237702 Eh
Sum of electronic and thermal Energies -805.218299 Eh
Sum of electronic and thermal Enthalpies -805.217355 Eh
Sum of electronic and thermal Free Energies -805.287451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 0.4123 -4.0125 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9361 -102.3185 -115.0437 -3.7399 -1.6235 -2.0724

Report data Creative Commons License
This HTML file Creative Commons License