GENERAL INFO

Title: 000075719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -693.900809868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 0.5541 -1.4648 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3614 -86.5569 -90.5880 0.5653 3.8766 -0.6575

JOB |

Energies

Energy Value Units
SCF Done: -693.900824542 Eh
Zero-point correction 0.293908 Eh
Thermal correction to Energy 0.312806 Eh
Thermal correction to Enthalpy 0.313750 Eh
Thermal correction to Gibbs Free Energy 0.242095 Eh
Sum of electronic and zero-point Energies -693.606917 Eh
Sum of electronic and thermal Energies -693.588018 Eh
Sum of electronic and thermal Enthalpies -693.587074 Eh
Sum of electronic and thermal Free Energies -693.658729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 0.6057 1.4493 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4013 -86.4629 -90.6791 -0.5476 3.9185 0.3970

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