GENERAL INFO

Title: 000273861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.949536590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 -0.2084 0.1875 0.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8921 -84.9316 -93.4092 -1.8753 0.4851 -1.4761

JOB |

Energies

Energy Value Units
SCF Done: -729.949574543 Eh
Zero-point correction 0.278198 Eh
Thermal correction to Energy 0.293270 Eh
Thermal correction to Enthalpy 0.294214 Eh
Thermal correction to Gibbs Free Energy 0.235021 Eh
Sum of electronic and zero-point Energies -729.671377 Eh
Sum of electronic and thermal Energies -729.656305 Eh
Sum of electronic and thermal Enthalpies -729.655360 Eh
Sum of electronic and thermal Free Energies -729.714553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 0.1345 0.2332 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6719 -85.5315 -93.0319 -1.4093 -1.3566 2.1481

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