GENERAL INFO

Title: 000194716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115332
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: -731.116351889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 -0.1035 -0.3828 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7648 -87.5019 -95.6032 0.0049 -3.0240 -0.4611

JOB |

Energies

Energy Value Units
SCF Done: -731.116354008 Eh
Zero-point correction 0.297800 Eh
Thermal correction to Energy 0.314389 Eh
Thermal correction to Enthalpy 0.315333 Eh
Thermal correction to Gibbs Free Energy 0.254899 Eh
Sum of electronic and zero-point Energies -730.818554 Eh
Sum of electronic and thermal Energies -730.801965 Eh
Sum of electronic and thermal Enthalpies -730.801021 Eh
Sum of electronic and thermal Free Energies -730.861455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 0.1005 -0.3907 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8612 -87.5144 -95.5259 0.0427 3.1473 0.5369

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