GENERAL INFO

Title: 000225296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -693.916809337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 0.2351 -1.2682 1.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5162 -91.4573 -87.8402 -0.1434 -0.2662 -5.0968

JOB |

Energies

Energy Value Units
SCF Done: -693.916797659 Eh
Zero-point correction 0.294659 Eh
Thermal correction to Energy 0.313219 Eh
Thermal correction to Enthalpy 0.314163 Eh
Thermal correction to Gibbs Free Energy 0.244715 Eh
Sum of electronic and zero-point Energies -693.622139 Eh
Sum of electronic and thermal Energies -693.603578 Eh
Sum of electronic and thermal Enthalpies -693.602634 Eh
Sum of electronic and thermal Free Energies -693.672083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 -1.0175 1.0031 1.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1485 -86.4022 -92.3223 1.5578 2.2671 -4.1156

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