GENERAL INFO

Title: 000082650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52187
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: -927.415613750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0169 0.4643 0.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4091 -135.9534 -120.4010 -21.6230 -0.6150 -0.5508

JOB |

Energies

Energy Value Units
SCF Done: -927.415614169 Eh
Zero-point correction 0.435885 Eh
Thermal correction to Energy 0.461734 Eh
Thermal correction to Enthalpy 0.462678 Eh
Thermal correction to Gibbs Free Energy 0.373571 Eh
Sum of electronic and zero-point Energies -926.979729 Eh
Sum of electronic and thermal Energies -926.953881 Eh
Sum of electronic and thermal Enthalpies -926.952936 Eh
Sum of electronic and thermal Free Energies -927.042043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0038 0.4646 0.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2598 -136.1217 -120.3668 -21.4732 0.0767 0.0568

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