GENERAL INFO

Title: 000296914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189378
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: -729.946539008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4314 -0.6477 1.4734 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2333 -76.2397 -92.9828 1.9098 -1.1350 0.8603

JOB |

Energies

Energy Value Units
SCF Done: -729.946510497 Eh
Zero-point correction 0.273252 Eh
Thermal correction to Energy 0.291470 Eh
Thermal correction to Enthalpy 0.292414 Eh
Thermal correction to Gibbs Free Energy 0.223410 Eh
Sum of electronic and zero-point Energies -729.673258 Eh
Sum of electronic and thermal Energies -729.655041 Eh
Sum of electronic and thermal Enthalpies -729.654097 Eh
Sum of electronic and thermal Free Energies -729.723100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 -1.2863 -1.4245 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1822 -78.2294 -93.1602 -4.5595 -1.1306 -1.9542

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