GENERAL INFO

Title: 000211037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O4
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: -927.426855453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8861 -117.9989 -131.3554 -12.1080 19.0766 10.3150

JOB |

Energies

Energy Value Units
SCF Done: -927.426849574 Eh
Zero-point correction 0.434616 Eh
Thermal correction to Energy 0.459110 Eh
Thermal correction to Enthalpy 0.460054 Eh
Thermal correction to Gibbs Free Energy 0.377914 Eh
Sum of electronic and zero-point Energies -926.992233 Eh
Sum of electronic and thermal Energies -926.967740 Eh
Sum of electronic and thermal Enthalpies -926.966795 Eh
Sum of electronic and thermal Free Energies -927.048935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6519 -116.3384 -133.2465 -10.3868 20.0685 9.0446

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