GENERAL INFO

Title: 000077830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 4
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: -729.959576941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 -0.7992 -2.5964 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5601 -86.9095 -94.6115 -1.7658 -5.7124 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -729.959549294 Eh
Zero-point correction 0.275614 Eh
Thermal correction to Energy 0.292685 Eh
Thermal correction to Enthalpy 0.293630 Eh
Thermal correction to Gibbs Free Energy 0.227369 Eh
Sum of electronic and zero-point Energies -729.683936 Eh
Sum of electronic and thermal Energies -729.666864 Eh
Sum of electronic and thermal Enthalpies -729.665920 Eh
Sum of electronic and thermal Free Energies -729.732181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6546 -0.9467 2.5365 3.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6851 -86.7994 -94.6331 2.2040 -5.6828 -0.2523

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