GENERAL INFO

Title: 000222392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.491478493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3288 -1.2649 1.7538 2.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2035 -95.8786 -103.7235 7.9042 -1.9505 -0.4025

JOB |

Energies

Energy Value Units
SCF Done: -734.491456125 Eh
Zero-point correction 0.351507 Eh
Thermal correction to Energy 0.369171 Eh
Thermal correction to Enthalpy 0.370115 Eh
Thermal correction to Gibbs Free Energy 0.303447 Eh
Sum of electronic and zero-point Energies -734.139949 Eh
Sum of electronic and thermal Energies -734.122285 Eh
Sum of electronic and thermal Enthalpies -734.121341 Eh
Sum of electronic and thermal Free Energies -734.188009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 1.9515 0.9068 2.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1147 -97.7685 -102.2484 7.9630 -1.5639 -2.6970

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