GENERAL INFO

Title: 000250497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.661266982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5098 -2.2016 1.2529 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2797 -115.4086 -116.2207 1.3116 -1.3962 1.4516

JOB |

Energies

Energy Value Units
SCF Done: -848.661241337 Eh
Zero-point correction 0.365988 Eh
Thermal correction to Energy 0.385980 Eh
Thermal correction to Enthalpy 0.386924 Eh
Thermal correction to Gibbs Free Energy 0.315180 Eh
Sum of electronic and zero-point Energies -848.295253 Eh
Sum of electronic and thermal Energies -848.275261 Eh
Sum of electronic and thermal Enthalpies -848.274317 Eh
Sum of electronic and thermal Free Energies -848.346061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5948 -2.3734 -0.7220 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0500 -117.6687 -115.3135 -2.3064 -2.1792 -1.4079

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