GENERAL INFO

Title: 000074918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -695.258544584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7319 0.0306 -3.5678 3.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2830 -93.6421 -98.1203 0.6417 -1.9704 -1.0101

JOB |

Energies

Energy Value Units
SCF Done: -695.258497079 Eh
Zero-point correction 0.319202 Eh
Thermal correction to Energy 0.338240 Eh
Thermal correction to Enthalpy 0.339184 Eh
Thermal correction to Gibbs Free Energy 0.266256 Eh
Sum of electronic and zero-point Energies -694.939295 Eh
Sum of electronic and thermal Energies -694.920257 Eh
Sum of electronic and thermal Enthalpies -694.919313 Eh
Sum of electronic and thermal Free Energies -694.992241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 0.5198 3.4279 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3723 -92.9012 -96.1997 5.1951 2.8362 -2.2705

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