GENERAL INFO

Title: 000175134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -967.588324748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 -2.3718 -1.7210 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9455 -140.1628 -137.2054 0.4841 0.8352 -7.5081

JOB |

Energies

Energy Value Units
SCF Done: -967.588284907 Eh
Zero-point correction 0.469457 Eh
Thermal correction to Energy 0.495532 Eh
Thermal correction to Enthalpy 0.496477 Eh
Thermal correction to Gibbs Free Energy 0.410816 Eh
Sum of electronic and zero-point Energies -967.118828 Eh
Sum of electronic and thermal Energies -967.092753 Eh
Sum of electronic and thermal Enthalpies -967.091808 Eh
Sum of electronic and thermal Free Energies -967.177469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3511 -2.1617 -1.7352 3.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1478 -139.9657 -137.5764 -1.0099 -0.0722 -7.7072

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