GENERAL INFO

Title: 000252662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.374218939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 -0.6311 -0.5499 3.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3180 -95.2108 -96.0270 -0.6798 -6.3771 2.2244

JOB |

Energies

Energy Value Units
SCF Done: -696.374226353 Eh
Zero-point correction 0.341575 Eh
Thermal correction to Energy 0.361008 Eh
Thermal correction to Enthalpy 0.361952 Eh
Thermal correction to Gibbs Free Energy 0.290364 Eh
Sum of electronic and zero-point Energies -696.032651 Eh
Sum of electronic and thermal Energies -696.013219 Eh
Sum of electronic and thermal Enthalpies -696.012275 Eh
Sum of electronic and thermal Free Energies -696.083863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3184 -0.4631 0.6589 3.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1092 -96.6190 -94.3549 -0.8532 -5.5810 -1.9498

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