GENERAL INFO

Title: 000069340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 3
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: -852.262251217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 1.1316 -3.9564 4.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2973 -109.4766 -125.6947 -6.2328 12.6685 4.2094

JOB |

Energies

Energy Value Units
SCF Done: -852.262170215 Eh
Zero-point correction 0.430497 Eh
Thermal correction to Energy 0.454240 Eh
Thermal correction to Enthalpy 0.455184 Eh
Thermal correction to Gibbs Free Energy 0.372693 Eh
Sum of electronic and zero-point Energies -851.831673 Eh
Sum of electronic and thermal Energies -851.807930 Eh
Sum of electronic and thermal Enthalpies -851.806986 Eh
Sum of electronic and thermal Free Energies -851.889478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3757 -1.1051 -3.9151 4.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8323 -108.4547 -125.8498 -3.7850 -13.5410 -3.4837

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