GENERAL INFO

Title: 000278346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.704479461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1126 0.0255 1.1255 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3951 -93.3790 -79.5026 -6.1708 -2.2570 -0.7631

JOB |

Energies

Energy Value Units
SCF Done: -634.704397182 Eh
Zero-point correction 0.271898 Eh
Thermal correction to Energy 0.285744 Eh
Thermal correction to Enthalpy 0.286689 Eh
Thermal correction to Gibbs Free Energy 0.231603 Eh
Sum of electronic and zero-point Energies -634.432499 Eh
Sum of electronic and thermal Energies -634.418653 Eh
Sum of electronic and thermal Enthalpies -634.417709 Eh
Sum of electronic and thermal Free Energies -634.472794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 1.1805 0.6723 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2531 -81.9579 -91.7375 -0.4078 6.7327 4.6454

Report data Creative Commons License
This HTML file Creative Commons License