GENERAL INFO

Title: 000182201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118320
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: -729.928209526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 1.0598 -4.4409 5.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0996 -103.4546 -97.9815 -0.9658 5.0264 4.2083

JOB |

Energies

Energy Value Units
SCF Done: -729.928134059 Eh
Zero-point correction 0.275695 Eh
Thermal correction to Energy 0.292407 Eh
Thermal correction to Enthalpy 0.293351 Eh
Thermal correction to Gibbs Free Energy 0.230165 Eh
Sum of electronic and zero-point Energies -729.652439 Eh
Sum of electronic and thermal Energies -729.635727 Eh
Sum of electronic and thermal Enthalpies -729.634783 Eh
Sum of electronic and thermal Free Energies -729.697969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9451 -3.7859 -2.7377 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4601 -105.5975 -94.3119 -4.8072 -5.3597 3.3609

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