GENERAL INFO

Title: 000230948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140473
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: -729.946626746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 1.5480 0.5013 1.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5300 -100.6522 -85.9383 -8.0027 -1.2216 3.5426

JOB |

Energies

Energy Value Units
SCF Done: -729.946554244 Eh
Zero-point correction 0.278213 Eh
Thermal correction to Energy 0.292630 Eh
Thermal correction to Enthalpy 0.293574 Eh
Thermal correction to Gibbs Free Energy 0.235329 Eh
Sum of electronic and zero-point Energies -729.668341 Eh
Sum of electronic and thermal Energies -729.653924 Eh
Sum of electronic and thermal Enthalpies -729.652980 Eh
Sum of electronic and thermal Free Energies -729.711225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 1.6001 0.2382 1.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1121 -95.2319 -91.1960 7.3661 2.8114 -7.4686

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