GENERAL INFO

Title: 000119102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 4
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: -808.439773280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 5.0244 1.2533 5.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4235 -101.3278 -110.4230 -16.4448 -0.6954 7.6941

JOB |

Energies

Energy Value Units
SCF Done: -808.439757401 Eh
Zero-point correction 0.330257 Eh
Thermal correction to Energy 0.350172 Eh
Thermal correction to Enthalpy 0.351117 Eh
Thermal correction to Gibbs Free Energy 0.279052 Eh
Sum of electronic and zero-point Energies -808.109500 Eh
Sum of electronic and thermal Energies -808.089585 Eh
Sum of electronic and thermal Enthalpies -808.088641 Eh
Sum of electronic and thermal Free Energies -808.160705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6813 -3.6172 3.6554 5.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7612 -113.1882 -103.1171 -13.5362 9.9052 -5.4497

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