GENERAL INFO

Title: 000161716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101555
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: -503.303580442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 -1.3364 -0.0672 1.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3220 -62.9777 -76.8799 -3.4078 -0.1831 1.3203

JOB |

Energies

Energy Value Units
SCF Done: -503.303588504 Eh
Zero-point correction 0.240178 Eh
Thermal correction to Energy 0.253481 Eh
Thermal correction to Enthalpy 0.254425 Eh
Thermal correction to Gibbs Free Energy 0.200398 Eh
Sum of electronic and zero-point Energies -503.063410 Eh
Sum of electronic and thermal Energies -503.050107 Eh
Sum of electronic and thermal Enthalpies -503.049163 Eh
Sum of electronic and thermal Free Energies -503.103191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -1.3377 -0.0426 1.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5947 -63.3146 -76.9256 3.9280 0.8469 -0.0628

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