GENERAL INFO

Title: 000285103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.416109855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1695 2.8415 0.0530 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7300 -82.5552 -87.8126 8.4259 0.1116 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -579.416109593 Eh
Zero-point correction 0.250446 Eh
Thermal correction to Energy 0.264679 Eh
Thermal correction to Enthalpy 0.265624 Eh
Thermal correction to Gibbs Free Energy 0.206494 Eh
Sum of electronic and zero-point Energies -579.165664 Eh
Sum of electronic and thermal Energies -579.151430 Eh
Sum of electronic and thermal Enthalpies -579.150486 Eh
Sum of electronic and thermal Free Energies -579.209616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1611 -2.8513 0.0167 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7695 -82.9001 -87.8149 8.1510 -0.0370 0.1384

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