GENERAL INFO

Title: 000233268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.434076275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 -1.1821 0.6606 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6282 -75.2453 -75.6531 -1.3958 -0.1579 2.9906

JOB |

Energies

Energy Value Units
SCF Done: -504.434083303 Eh
Zero-point correction 0.260465 Eh
Thermal correction to Energy 0.274154 Eh
Thermal correction to Enthalpy 0.275098 Eh
Thermal correction to Gibbs Free Energy 0.222422 Eh
Sum of electronic and zero-point Energies -504.173618 Eh
Sum of electronic and thermal Energies -504.159929 Eh
Sum of electronic and thermal Enthalpies -504.158985 Eh
Sum of electronic and thermal Free Energies -504.211661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4331 1.1635 -0.6681 1.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4001 -75.4221 -75.6312 1.3273 0.0865 2.9525

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