GENERAL INFO

Title: 000074383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42202
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: -503.301130449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4457 -0.0978 1.2213 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3911 -70.8506 -71.6852 0.5194 1.7342 3.2644

JOB |

Energies

Energy Value Units
SCF Done: -503.301116033 Eh
Zero-point correction 0.240499 Eh
Thermal correction to Energy 0.253265 Eh
Thermal correction to Enthalpy 0.254209 Eh
Thermal correction to Gibbs Free Energy 0.201551 Eh
Sum of electronic and zero-point Energies -503.060617 Eh
Sum of electronic and thermal Energies -503.047851 Eh
Sum of electronic and thermal Enthalpies -503.046907 Eh
Sum of electronic and thermal Free Energies -503.099565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4910 0.2363 -1.1845 1.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4659 -68.8763 -73.5376 -0.7214 1.1416 -2.5167

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