GENERAL INFO

Title: 000041817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.275818876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5658 0.3611 -0.2140 0.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4736 -107.7173 -105.9237 -1.4032 -0.6035 4.4805

JOB |

Energies

Energy Value Units
SCF Done: -788.275757680 Eh
Zero-point correction 0.327751 Eh
Thermal correction to Energy 0.346658 Eh
Thermal correction to Enthalpy 0.347602 Eh
Thermal correction to Gibbs Free Energy 0.280581 Eh
Sum of electronic and zero-point Energies -787.948007 Eh
Sum of electronic and thermal Energies -787.929100 Eh
Sum of electronic and thermal Enthalpies -787.928156 Eh
Sum of electronic and thermal Free Energies -787.995176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 -0.3874 0.1625 0.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4743 -108.8507 -104.8011 1.3174 0.7754 4.0850

Report data Creative Commons License
This HTML file Creative Commons License