GENERAL INFO

Title: 000240205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.234931023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8400 -1.1983 -2.6525 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9054 -92.3457 -92.0796 0.9987 -0.2866 2.0629

JOB |

Energies

Energy Value Units
SCF Done: -695.234893817 Eh
Zero-point correction 0.321225 Eh
Thermal correction to Energy 0.337718 Eh
Thermal correction to Enthalpy 0.338662 Eh
Thermal correction to Gibbs Free Energy 0.279684 Eh
Sum of electronic and zero-point Energies -694.913669 Eh
Sum of electronic and thermal Energies -694.897176 Eh
Sum of electronic and thermal Enthalpies -694.896231 Eh
Sum of electronic and thermal Free Energies -694.955210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7644 1.2431 -2.7111 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8845 -92.3324 -92.0918 0.9441 0.1783 -2.0546

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