GENERAL INFO

Title: 000249226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.662596301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 1.8007 -0.3312 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4980 -103.2189 -108.0052 3.1314 -2.7629 -3.2944

JOB |

Energies

Energy Value Units
SCF Done: -809.662661551 Eh
Zero-point correction 0.351542 Eh
Thermal correction to Energy 0.372928 Eh
Thermal correction to Enthalpy 0.373872 Eh
Thermal correction to Gibbs Free Energy 0.299711 Eh
Sum of electronic and zero-point Energies -809.311120 Eh
Sum of electronic and thermal Energies -809.289733 Eh
Sum of electronic and thermal Enthalpies -809.288789 Eh
Sum of electronic and thermal Free Energies -809.362951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3873 -0.9180 -0.1092 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8402 -99.3626 -109.4468 2.0108 0.6649 2.2075

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