GENERAL INFO

Title: 000289283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.910103020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4667 5.2160 -0.7002 6.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5456 -100.7987 -89.8124 7.8129 0.0817 1.9783

JOB |

Energies

Energy Value Units
SCF Done: -635.910145749 Eh
Zero-point correction 0.297666 Eh
Thermal correction to Energy 0.310580 Eh
Thermal correction to Enthalpy 0.311524 Eh
Thermal correction to Gibbs Free Energy 0.258980 Eh
Sum of electronic and zero-point Energies -635.612480 Eh
Sum of electronic and thermal Energies -635.599566 Eh
Sum of electronic and thermal Enthalpies -635.598622 Eh
Sum of electronic and thermal Free Energies -635.651165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5578 -5.1407 -0.7934 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9733 -100.8202 -89.8893 8.3190 0.1310 -2.1761

Report data Creative Commons License
This HTML file Creative Commons License