GENERAL INFO

Title: 000245370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148515
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: -694.068490997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2995 -2.0039 -0.2594 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7114 -94.1459 -89.1072 -4.4376 -1.2017 -0.0303

JOB |

Energies

Energy Value Units
SCF Done: -694.068374473 Eh
Zero-point correction 0.303122 Eh
Thermal correction to Energy 0.318257 Eh
Thermal correction to Enthalpy 0.319201 Eh
Thermal correction to Gibbs Free Energy 0.259061 Eh
Sum of electronic and zero-point Energies -693.765253 Eh
Sum of electronic and thermal Energies -693.750117 Eh
Sum of electronic and thermal Enthalpies -693.749173 Eh
Sum of electronic and thermal Free Energies -693.809313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0406 -2.3817 0.2275 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8732 -95.2573 -89.2070 -4.2091 -0.1695 1.2162

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