GENERAL INFO

Title: 000228550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O4
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: -851.251730058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0011 -0.7578 0.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3441 -109.2023 -111.9963 1.9030 -0.0036 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -851.251650982 Eh
Zero-point correction 0.421278 Eh
Thermal correction to Energy 0.445846 Eh
Thermal correction to Enthalpy 0.446791 Eh
Thermal correction to Gibbs Free Energy 0.365813 Eh
Sum of electronic and zero-point Energies -850.830373 Eh
Sum of electronic and thermal Energies -850.805805 Eh
Sum of electronic and thermal Enthalpies -850.804860 Eh
Sum of electronic and thermal Free Energies -850.885838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7571 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9848 -109.5670 -111.7700 -1.4453 0.0017 0.0000

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