GENERAL INFO

Title: 000221296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129771
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: -734.467054074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3401 1.5601 2.3132 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0568 -96.9241 -101.7275 6.6863 2.3392 -2.3943

JOB |

Energies

Energy Value Units
SCF Done: -734.467166732 Eh
Zero-point correction 0.346982 Eh
Thermal correction to Energy 0.367396 Eh
Thermal correction to Enthalpy 0.368340 Eh
Thermal correction to Gibbs Free Energy 0.295205 Eh
Sum of electronic and zero-point Energies -734.120185 Eh
Sum of electronic and thermal Energies -734.099771 Eh
Sum of electronic and thermal Enthalpies -734.098827 Eh
Sum of electronic and thermal Free Energies -734.171962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2315 -1.1245 -2.6073 3.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8298 -96.8102 -102.3087 -6.3111 -3.8461 -1.4258

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