GENERAL INFO

Title: 000117168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89729
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: -926.206981385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9914 1.4438 -0.5740 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3077 -121.5732 -120.1366 -0.0357 -5.4912 6.2921

JOB |

Energies

Energy Value Units
SCF Done: -926.207033986 Eh
Zero-point correction 0.413025 Eh
Thermal correction to Energy 0.436771 Eh
Thermal correction to Enthalpy 0.437715 Eh
Thermal correction to Gibbs Free Energy 0.354916 Eh
Sum of electronic and zero-point Energies -925.794009 Eh
Sum of electronic and thermal Energies -925.770263 Eh
Sum of electronic and thermal Enthalpies -925.769319 Eh
Sum of electronic and thermal Free Energies -925.852118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1592 1.2900 -0.6222 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2929 -121.7624 -119.5514 0.6325 -4.5861 6.9425

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