GENERAL INFO

Title: 000062575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44230
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: -582.055992496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 -1.7532 0.0167 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5461 -88.4471 -80.4523 -7.4481 0.0442 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -582.055991302 Eh
Zero-point correction 0.309723 Eh
Thermal correction to Energy 0.327044 Eh
Thermal correction to Enthalpy 0.327988 Eh
Thermal correction to Gibbs Free Energy 0.262788 Eh
Sum of electronic and zero-point Energies -581.746269 Eh
Sum of electronic and thermal Energies -581.728947 Eh
Sum of electronic and thermal Enthalpies -581.728003 Eh
Sum of electronic and thermal Free Energies -581.793203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2539 -1.7552 0.0096 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6589 -88.5627 -80.4519 -7.5609 0.0210 0.0208

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