GENERAL INFO

Title: 000237227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144680
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: -848.656717690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -1.4257 0.8268 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7632 -110.5550 -120.6590 1.4474 0.1174 2.0715

JOB |

Energies

Energy Value Units
SCF Done: -848.656724954 Eh
Zero-point correction 0.366460 Eh
Thermal correction to Energy 0.387511 Eh
Thermal correction to Enthalpy 0.388455 Eh
Thermal correction to Gibbs Free Energy 0.312296 Eh
Sum of electronic and zero-point Energies -848.290265 Eh
Sum of electronic and thermal Energies -848.269214 Eh
Sum of electronic and thermal Enthalpies -848.268270 Eh
Sum of electronic and thermal Free Energies -848.344429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 1.0269 1.2722 2.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8364 -110.4336 -120.9285 1.7061 0.8411 0.7433

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