GENERAL INFO

Title: 000132535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 3
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: -811.723719864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 -2.4550 0.9423 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6852 -119.2189 -105.7499 3.9429 6.4269 -4.4805

JOB |

Energies

Energy Value Units
SCF Done: -811.723725669 Eh
Zero-point correction 0.382177 Eh
Thermal correction to Energy 0.402515 Eh
Thermal correction to Enthalpy 0.403459 Eh
Thermal correction to Gibbs Free Energy 0.335552 Eh
Sum of electronic and zero-point Energies -811.341548 Eh
Sum of electronic and thermal Energies -811.321211 Eh
Sum of electronic and thermal Enthalpies -811.320266 Eh
Sum of electronic and thermal Free Energies -811.388174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 -2.4484 0.9364 2.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7231 -119.4960 -105.4658 3.9242 6.0384 -4.6294

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