GENERAL INFO

Title: 000181054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106376
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: -733.322070615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2374 0.0471 2.3451 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7725 -101.6064 -99.7871 5.6754 -4.9552 2.3328

JOB |

Energies

Energy Value Units
SCF Done: -733.322075068 Eh
Zero-point correction 0.329280 Eh
Thermal correction to Energy 0.346301 Eh
Thermal correction to Enthalpy 0.347245 Eh
Thermal correction to Gibbs Free Energy 0.283963 Eh
Sum of electronic and zero-point Energies -732.992795 Eh
Sum of electronic and thermal Energies -732.975774 Eh
Sum of electronic and thermal Enthalpies -732.974830 Eh
Sum of electronic and thermal Free Energies -733.038113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1983 0.0754 2.3479 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3482 -102.1145 -99.9346 5.5489 4.4469 -2.4270

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