GENERAL INFO

Title: 000010458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 4
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: -809.674192980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -2.9461 -0.2172 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4826 -116.9738 -102.0529 -0.0206 0.0367 -1.2894

JOB |

Energies

Energy Value Units
SCF Done: -809.674188123 Eh
Zero-point correction 0.352946 Eh
Thermal correction to Energy 0.374078 Eh
Thermal correction to Enthalpy 0.375022 Eh
Thermal correction to Gibbs Free Energy 0.297009 Eh
Sum of electronic and zero-point Energies -809.321242 Eh
Sum of electronic and thermal Energies -809.300110 Eh
Sum of electronic and thermal Enthalpies -809.299166 Eh
Sum of electronic and thermal Free Energies -809.377179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.9541 0.0117 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4827 -117.2119 -101.9451 0.0045 0.0344 0.1335

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