GENERAL INFO

Title: 000026404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16985
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: -927.415051109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 -0.0400 0.0012 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9343 -130.4975 -133.5850 -0.1954 0.2354 13.9350

JOB |

Energies

Energy Value Units
SCF Done: -927.415032319 Eh
Zero-point correction 0.436179 Eh
Thermal correction to Energy 0.461846 Eh
Thermal correction to Enthalpy 0.462790 Eh
Thermal correction to Gibbs Free Energy 0.373401 Eh
Sum of electronic and zero-point Energies -926.978854 Eh
Sum of electronic and thermal Energies -926.953186 Eh
Sum of electronic and thermal Enthalpies -926.952242 Eh
Sum of electronic and thermal Free Energies -927.041631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1100 0.0211 -0.0035 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4439 -130.2609 -133.8199 -0.2461 -0.1499 -13.9082

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