GENERAL INFO

Title: 000249574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153223
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: -696.448395481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0036 -1.0086 -0.0168 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0976 -96.4652 -91.7634 6.1018 -0.0096 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -696.448389937 Eh
Zero-point correction 0.341463 Eh
Thermal correction to Energy 0.361262 Eh
Thermal correction to Enthalpy 0.362206 Eh
Thermal correction to Gibbs Free Energy 0.290547 Eh
Sum of electronic and zero-point Energies -696.106927 Eh
Sum of electronic and thermal Energies -696.087128 Eh
Sum of electronic and thermal Enthalpies -696.086184 Eh
Sum of electronic and thermal Free Energies -696.157843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9947 -1.0434 0.0179 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5101 -96.6562 -91.7642 -6.5075 0.1088 -0.0209

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