GENERAL INFO

Title: 000083224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -695.250454886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3640 1.2086 1.3208 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4902 -89.3740 -101.0748 0.3037 -6.4347 -7.5420

JOB |

Energies

Energy Value Units
SCF Done: -695.250529630 Eh
Zero-point correction 0.319758 Eh
Thermal correction to Energy 0.338762 Eh
Thermal correction to Enthalpy 0.339706 Eh
Thermal correction to Gibbs Free Energy 0.268871 Eh
Sum of electronic and zero-point Energies -694.930772 Eh
Sum of electronic and thermal Energies -694.911767 Eh
Sum of electronic and thermal Enthalpies -694.910823 Eh
Sum of electronic and thermal Free Energies -694.981658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4058 -1.0481 -1.4107 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3221 -96.4160 -94.1841 -6.8106 -0.4514 -9.6336

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