GENERAL INFO

Title: 000250485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.444199425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 -1.2592 -1.1478 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6509 -99.5388 -100.1676 -7.9396 -14.8220 -2.2816

JOB |

Energies

Energy Value Units
SCF Done: -734.444201950 Eh
Zero-point correction 0.352472 Eh
Thermal correction to Energy 0.370132 Eh
Thermal correction to Enthalpy 0.371077 Eh
Thermal correction to Gibbs Free Energy 0.303724 Eh
Sum of electronic and zero-point Energies -734.091730 Eh
Sum of electronic and thermal Energies -734.074070 Eh
Sum of electronic and thermal Enthalpies -734.073125 Eh
Sum of electronic and thermal Free Energies -734.140478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0025 1.4378 0.7623 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8007 -100.3144 -97.3798 10.2578 11.9593 -1.3702

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