GENERAL INFO

Title: 000243671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152521
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: -729.971917716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4976 0.4772 0.6597 0.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9497 -90.4485 -89.9213 -10.5206 10.8222 6.9122

JOB |

Energies

Energy Value Units
SCF Done: -729.971882689 Eh
Zero-point correction 0.275293 Eh
Thermal correction to Energy 0.292535 Eh
Thermal correction to Enthalpy 0.293479 Eh
Thermal correction to Gibbs Free Energy 0.225843 Eh
Sum of electronic and zero-point Energies -729.696590 Eh
Sum of electronic and thermal Energies -729.679348 Eh
Sum of electronic and thermal Enthalpies -729.678403 Eh
Sum of electronic and thermal Free Energies -729.746040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4541 0.8395 0.0235 0.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0419 -83.3808 -96.9891 1.9845 14.9526 -0.7862

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