GENERAL INFO

Title: 000027234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.944717846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3526 0.3858 0.7685 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5116 -117.6960 -131.5891 -12.4013 -1.9409 -10.7919

JOB |

Energies

Energy Value Units
SCF Done: -942.944630944 Eh
Zero-point correction 0.396355 Eh
Thermal correction to Energy 0.419603 Eh
Thermal correction to Enthalpy 0.420547 Eh
Thermal correction to Gibbs Free Energy 0.338981 Eh
Sum of electronic and zero-point Energies -942.548276 Eh
Sum of electronic and thermal Energies -942.525028 Eh
Sum of electronic and thermal Enthalpies -942.524084 Eh
Sum of electronic and thermal Free Energies -942.605650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3402 -0.2653 -0.8659 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8315 -113.0109 -137.5692 9.0499 -7.6911 -0.2754

Report data Creative Commons License
This HTML file Creative Commons License