GENERAL INFO

Title: 000041698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.254355856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9413 4.3560 -0.4268 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5222 -100.0840 -97.7847 5.9173 2.2311 -5.9232

JOB |

Energies

Energy Value Units
SCF Done: -733.254241073 Eh
Zero-point correction 0.326528 Eh
Thermal correction to Energy 0.345283 Eh
Thermal correction to Enthalpy 0.346227 Eh
Thermal correction to Gibbs Free Energy 0.274849 Eh
Sum of electronic and zero-point Energies -732.927713 Eh
Sum of electronic and thermal Energies -732.908959 Eh
Sum of electronic and thermal Enthalpies -732.908014 Eh
Sum of electronic and thermal Free Energies -732.979392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9211 4.3322 -0.6521 4.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6191 -99.9344 -101.0354 -0.5573 -0.4849 6.4581

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