GENERAL INFO

Title: 000277264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.322183440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5552 -3.0456 -0.6015 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4617 -82.2515 -77.1461 8.2364 2.5569 -2.0072

JOB |

Energies

Energy Value Units
SCF Done: -541.322230274 Eh
Zero-point correction 0.242528 Eh
Thermal correction to Energy 0.257208 Eh
Thermal correction to Enthalpy 0.258153 Eh
Thermal correction to Gibbs Free Energy 0.202625 Eh
Sum of electronic and zero-point Energies -541.079702 Eh
Sum of electronic and thermal Energies -541.065022 Eh
Sum of electronic and thermal Enthalpies -541.064078 Eh
Sum of electronic and thermal Free Energies -541.119606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7299 2.7370 0.9343 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4959 -81.1770 -77.7571 -8.5220 -3.4310 -2.6063

Report data Creative Commons License
This HTML file Creative Commons License