GENERAL INFO

Title: 000101356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 4
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: -926.190936039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.9898 -0.5243 1.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5380 -125.8584 -124.5655 1.2154 3.9335 9.6859

JOB |

Energies

Energy Value Units
SCF Done: -926.190892503 Eh
Zero-point correction 0.417144 Eh
Thermal correction to Energy 0.438985 Eh
Thermal correction to Enthalpy 0.439929 Eh
Thermal correction to Gibbs Free Energy 0.361071 Eh
Sum of electronic and zero-point Energies -925.773748 Eh
Sum of electronic and thermal Energies -925.751908 Eh
Sum of electronic and thermal Enthalpies -925.750964 Eh
Sum of electronic and thermal Free Energies -925.829822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 1.0147 -0.4815 1.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6369 -124.9222 -125.4421 2.5403 -3.4029 -9.7934

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