GENERAL INFO

Title: 000221157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O4
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: -811.985802114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0716 1.0010 0.5014 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0811 -109.5006 -101.4185 -6.8171 -0.5667 3.2183

JOB |

Energies

Energy Value Units
SCF Done: -811.985790811 Eh
Zero-point correction 0.396031 Eh
Thermal correction to Energy 0.417752 Eh
Thermal correction to Enthalpy 0.418697 Eh
Thermal correction to Gibbs Free Energy 0.342498 Eh
Sum of electronic and zero-point Energies -811.589760 Eh
Sum of electronic and thermal Energies -811.568038 Eh
Sum of electronic and thermal Enthalpies -811.567094 Eh
Sum of electronic and thermal Free Energies -811.643293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9142 -1.1649 -0.7253 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8144 -102.8247 -110.0246 -4.6014 -3.7787 -5.1875

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