GENERAL INFO

Title: 000173116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.458945966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1515 -0.2474 -2.6275 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8962 -98.1568 -102.8035 -6.7743 -11.6284 2.1366

JOB |

Energies

Energy Value Units
SCF Done: -734.458918229 Eh
Zero-point correction 0.347198 Eh
Thermal correction to Energy 0.367011 Eh
Thermal correction to Enthalpy 0.367955 Eh
Thermal correction to Gibbs Free Energy 0.295615 Eh
Sum of electronic and zero-point Energies -734.111720 Eh
Sum of electronic and thermal Energies -734.091907 Eh
Sum of electronic and thermal Enthalpies -734.090963 Eh
Sum of electronic and thermal Free Energies -734.163303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1414 0.4353 -2.6112 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2367 -97.9319 -103.2256 -7.6828 11.4847 -1.7085

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