GENERAL INFO

Title: 000084901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.415809030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0029 0.5055 0.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4194 -135.8845 -120.3970 18.3411 0.0872 -0.0932

JOB |

Energies

Energy Value Units
SCF Done: -927.415807783 Eh
Zero-point correction 0.435817 Eh
Thermal correction to Energy 0.461854 Eh
Thermal correction to Enthalpy 0.462798 Eh
Thermal correction to Gibbs Free Energy 0.372603 Eh
Sum of electronic and zero-point Energies -926.979991 Eh
Sum of electronic and thermal Energies -926.953954 Eh
Sum of electronic and thermal Enthalpies -926.953010 Eh
Sum of electronic and thermal Free Energies -927.043205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0004 0.5055 0.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3252 -135.9794 -120.3676 18.2211 0.0097 -0.0121

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