GENERAL INFO

Title: 000253683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158170
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: -729.954488603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6880 0.5537 -4.6596 6.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1141 -85.8092 -94.0407 -2.4357 -9.4246 -7.1178

JOB |

Energies

Energy Value Units
SCF Done: -729.954423542 Eh
Zero-point correction 0.275383 Eh
Thermal correction to Energy 0.292474 Eh
Thermal correction to Enthalpy 0.293418 Eh
Thermal correction to Gibbs Free Energy 0.228331 Eh
Sum of electronic and zero-point Energies -729.679040 Eh
Sum of electronic and thermal Energies -729.661950 Eh
Sum of electronic and thermal Enthalpies -729.661006 Eh
Sum of electronic and thermal Free Energies -729.726092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 4.5950 4.7120 6.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6229 -88.9683 -95.1145 -3.5026 -9.7962 -7.2313

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