GENERAL INFO

Title: 000048898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.808580565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4498 -0.3183 0.9271 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3161 -86.4802 -96.0580 -2.7952 -0.4944 4.0854

JOB |

Energies

Energy Value Units
SCF Done: -692.808590214 Eh
Zero-point correction 0.275269 Eh
Thermal correction to Energy 0.292208 Eh
Thermal correction to Enthalpy 0.293152 Eh
Thermal correction to Gibbs Free Energy 0.231156 Eh
Sum of electronic and zero-point Energies -692.533321 Eh
Sum of electronic and thermal Energies -692.516382 Eh
Sum of electronic and thermal Enthalpies -692.515438 Eh
Sum of electronic and thermal Free Energies -692.577435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -0.3761 -0.8911 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2549 -87.9819 -94.8225 2.0064 -0.9401 -5.1587

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