GENERAL INFO

Title: 000227559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.029830641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 -0.1903 2.0433 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2928 -83.2502 -80.4123 -2.9685 8.9519 1.0702

JOB |

Energies

Energy Value Units
SCF Done: -582.030025335 Eh
Zero-point correction 0.312588 Eh
Thermal correction to Energy 0.327896 Eh
Thermal correction to Enthalpy 0.328840 Eh
Thermal correction to Gibbs Free Energy 0.270102 Eh
Sum of electronic and zero-point Energies -581.717437 Eh
Sum of electronic and thermal Energies -581.702129 Eh
Sum of electronic and thermal Enthalpies -581.701185 Eh
Sum of electronic and thermal Free Energies -581.759923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7352 0.2192 2.0981 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9498 -82.8138 -80.9813 -0.8862 9.4532 0.7318

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