GENERAL INFO

Title: 000222214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O5
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: -924.050022166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6265 -2.3196 -1.0037 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0941 -122.3817 -113.7199 -5.1526 3.2053 4.6672

JOB |

Energies

Energy Value Units
SCF Done: -924.050064778 Eh
Zero-point correction 0.384565 Eh
Thermal correction to Energy 0.407495 Eh
Thermal correction to Enthalpy 0.408440 Eh
Thermal correction to Gibbs Free Energy 0.328475 Eh
Sum of electronic and zero-point Energies -923.665500 Eh
Sum of electronic and thermal Energies -923.642569 Eh
Sum of electronic and thermal Enthalpies -923.641625 Eh
Sum of electronic and thermal Free Energies -923.721590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4359 2.2071 -1.3118 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6338 -110.1531 -124.9530 -0.0184 -3.1387 2.1772

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