GENERAL INFO

Title: 000221718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130672
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: -848.662659024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9649 -2.2617 -0.3458 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9989 -110.9938 -113.4456 -5.5251 -0.0118 7.1962

JOB |

Energies

Energy Value Units
SCF Done: -848.662624904 Eh
Zero-point correction 0.366953 Eh
Thermal correction to Energy 0.387909 Eh
Thermal correction to Enthalpy 0.388853 Eh
Thermal correction to Gibbs Free Energy 0.312953 Eh
Sum of electronic and zero-point Energies -848.295672 Eh
Sum of electronic and thermal Energies -848.274716 Eh
Sum of electronic and thermal Enthalpies -848.273772 Eh
Sum of electronic and thermal Free Energies -848.349672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2119 -1.9164 -0.2078 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3652 -109.0522 -114.4708 -3.7571 1.0084 6.7587

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