GENERAL INFO

Title: 000278514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176927
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: -809.652934058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 0.0149 2.0732 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2901 -99.5556 -108.0635 -5.8518 -0.4352 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -809.652886985 Eh
Zero-point correction 0.351226 Eh
Thermal correction to Energy 0.372765 Eh
Thermal correction to Enthalpy 0.373709 Eh
Thermal correction to Gibbs Free Energy 0.299483 Eh
Sum of electronic and zero-point Energies -809.301661 Eh
Sum of electronic and thermal Energies -809.280122 Eh
Sum of electronic and thermal Enthalpies -809.279178 Eh
Sum of electronic and thermal Free Energies -809.353404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 0.2418 2.1060 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4035 -97.4988 -108.4391 -6.9596 -0.2224 -2.0272

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