GENERAL INFO

Title: 000221701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.889763348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1602 1.0436 2.6106 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7831 -109.3851 -114.0723 6.3540 6.9171 1.3183

JOB |

Energies

Energy Value Units
SCF Done: -848.889743922 Eh
Zero-point correction 0.380959 Eh
Thermal correction to Energy 0.402593 Eh
Thermal correction to Enthalpy 0.403537 Eh
Thermal correction to Gibbs Free Energy 0.328525 Eh
Sum of electronic and zero-point Energies -848.508785 Eh
Sum of electronic and thermal Energies -848.487151 Eh
Sum of electronic and thermal Enthalpies -848.486207 Eh
Sum of electronic and thermal Free Energies -848.561219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5103 0.3106 3.1928 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8699 -111.9078 -114.9956 0.1161 5.7163 0.5618

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