GENERAL INFO

Title: 000206248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.317461552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6634 -0.6445 0.1476 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0461 -68.7834 -76.8421 4.5347 0.1879 1.6833

JOB |

Energies

Energy Value Units
SCF Done: -503.317447058 Eh
Zero-point correction 0.241054 Eh
Thermal correction to Energy 0.254062 Eh
Thermal correction to Enthalpy 0.255006 Eh
Thermal correction to Gibbs Free Energy 0.201549 Eh
Sum of electronic and zero-point Energies -503.076394 Eh
Sum of electronic and thermal Energies -503.063385 Eh
Sum of electronic and thermal Enthalpies -503.062441 Eh
Sum of electronic and thermal Free Energies -503.115898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6534 -0.6798 0.0903 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0145 -69.1161 -76.4890 4.4302 0.5869 2.3966

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