GENERAL INFO

Title: 000112457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.032616743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -0.2250 -0.1749 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1319 -81.3365 -83.5710 -2.4581 1.5715 2.7268

JOB |

Energies

Energy Value Units
SCF Done: -582.032626799 Eh
Zero-point correction 0.310636 Eh
Thermal correction to Energy 0.326227 Eh
Thermal correction to Enthalpy 0.327172 Eh
Thermal correction to Gibbs Free Energy 0.270281 Eh
Sum of electronic and zero-point Energies -581.721991 Eh
Sum of electronic and thermal Energies -581.706399 Eh
Sum of electronic and thermal Enthalpies -581.705455 Eh
Sum of electronic and thermal Free Energies -581.762346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8307 -0.1985 -0.1754 0.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9975 -81.4267 -83.6654 -2.4082 1.5096 2.7584

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