GENERAL INFO

Title: 000172437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.281388553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3848 -0.6487 1.0034 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5940 -68.8341 -73.3148 1.9737 -3.9851 -0.7025

JOB |

Energies

Energy Value Units
SCF Done: -503.281422115 Eh
Zero-point correction 0.242126 Eh
Thermal correction to Energy 0.253793 Eh
Thermal correction to Enthalpy 0.254737 Eh
Thermal correction to Gibbs Free Energy 0.205311 Eh
Sum of electronic and zero-point Energies -503.039296 Eh
Sum of electronic and thermal Energies -503.027629 Eh
Sum of electronic and thermal Enthalpies -503.026685 Eh
Sum of electronic and thermal Free Energies -503.076112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4817 -0.4174 -0.4446 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7574 -68.6612 -72.7002 -0.6107 -1.3508 0.9516

Report data Creative Commons License
This HTML file Creative Commons License