GENERAL INFO

Title: 000227434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O4
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: -926.213812030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1258 2.7933 1.0148 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2025 -133.1185 -113.2886 -1.6816 -2.2753 -7.4928

JOB |

Energies

Energy Value Units
SCF Done: -926.213814939 Eh
Zero-point correction 0.417003 Eh
Thermal correction to Energy 0.439704 Eh
Thermal correction to Enthalpy 0.440648 Eh
Thermal correction to Gibbs Free Energy 0.363577 Eh
Sum of electronic and zero-point Energies -925.796812 Eh
Sum of electronic and thermal Energies -925.774111 Eh
Sum of electronic and thermal Enthalpies -925.773166 Eh
Sum of electronic and thermal Free Energies -925.850238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0859 -2.8235 -0.9318 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1706 -133.7766 -112.8519 1.8438 2.2111 -6.9380

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