GENERAL INFO

Title: 000034369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.317620519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7493 -1.3139 -1.3956 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4936 -109.1368 -95.4669 2.4424 6.8672 -0.3689

JOB |

Energies

Energy Value Units
SCF Done: -733.317621250 Eh
Zero-point correction 0.326810 Eh
Thermal correction to Energy 0.345481 Eh
Thermal correction to Enthalpy 0.346425 Eh
Thermal correction to Gibbs Free Energy 0.275929 Eh
Sum of electronic and zero-point Energies -732.990811 Eh
Sum of electronic and thermal Energies -732.972140 Eh
Sum of electronic and thermal Enthalpies -732.971196 Eh
Sum of electronic and thermal Free Energies -733.041692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7471 -1.3414 1.3781 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0227 -109.1484 -95.4460 -2.8777 7.1151 0.1655

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