GENERAL INFO

Title: 000086755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.445672509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4155 2.1446 -2.7262 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5347 -95.8310 -99.8325 3.8510 -0.8452 7.5083

JOB |

Energies

Energy Value Units
SCF Done: -696.445677945 Eh
Zero-point correction 0.342439 Eh
Thermal correction to Energy 0.361334 Eh
Thermal correction to Enthalpy 0.362278 Eh
Thermal correction to Gibbs Free Energy 0.296631 Eh
Sum of electronic and zero-point Energies -696.103238 Eh
Sum of electronic and thermal Energies -696.084344 Eh
Sum of electronic and thermal Enthalpies -696.083400 Eh
Sum of electronic and thermal Free Energies -696.149047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 -2.6341 2.6167 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9387 -98.4534 -99.2737 -0.1354 -2.1798 7.6215

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