GENERAL INFO

Title: 000175751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107002
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: -734.468874716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0481 -0.7761 0.1691 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7103 -102.0089 -101.5299 -1.0578 0.6881 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -734.468843980 Eh
Zero-point correction 0.349863 Eh
Thermal correction to Energy 0.367417 Eh
Thermal correction to Enthalpy 0.368362 Eh
Thermal correction to Gibbs Free Energy 0.306620 Eh
Sum of electronic and zero-point Energies -734.118981 Eh
Sum of electronic and thermal Energies -734.101427 Eh
Sum of electronic and thermal Enthalpies -734.100482 Eh
Sum of electronic and thermal Free Energies -734.162224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0588 0.7270 0.1272 4.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6842 -102.0845 -101.5779 0.8136 -0.2898 -0.1143

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