GENERAL INFO

Title: 000104695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -883.803765129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4304 -0.4749 0.3848 1.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5830 -130.1858 -111.2355 12.5739 4.0640 2.8750

JOB |

Energies

Energy Value Units
SCF Done: -883.803718953 Eh
Zero-point correction 0.382116 Eh
Thermal correction to Energy 0.403274 Eh
Thermal correction to Enthalpy 0.404218 Eh
Thermal correction to Gibbs Free Energy 0.327097 Eh
Sum of electronic and zero-point Energies -883.421603 Eh
Sum of electronic and thermal Energies -883.400445 Eh
Sum of electronic and thermal Enthalpies -883.399501 Eh
Sum of electronic and thermal Free Energies -883.476622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 0.3915 -0.3082 1.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4690 -128.6968 -112.2012 -12.2404 -5.4434 3.1392

Report data Creative Commons License
This HTML file Creative Commons License