GENERAL INFO

Title: 000089015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.084056273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 0.2802 1.9106 1.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4553 -91.4758 -94.3595 0.2660 3.7980 -3.4661

JOB |

Energies

Energy Value Units
SCF Done: -731.083992361 Eh
Zero-point correction 0.296639 Eh
Thermal correction to Energy 0.313049 Eh
Thermal correction to Enthalpy 0.313994 Eh
Thermal correction to Gibbs Free Energy 0.252215 Eh
Sum of electronic and zero-point Energies -730.787354 Eh
Sum of electronic and thermal Energies -730.770943 Eh
Sum of electronic and thermal Enthalpies -730.769999 Eh
Sum of electronic and thermal Free Energies -730.831777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 0.6909 1.8064 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3770 -93.0251 -93.0853 0.3018 3.4527 -3.8186

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