GENERAL INFO

Title: 000103503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83663
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: -695.255490392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -0.2341 2.6315 2.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3619 -85.0337 -99.4277 6.7010 1.8986 -0.1796

JOB |

Energies

Energy Value Units
SCF Done: -695.255495377 Eh
Zero-point correction 0.322616 Eh
Thermal correction to Energy 0.339928 Eh
Thermal correction to Enthalpy 0.340872 Eh
Thermal correction to Gibbs Free Energy 0.276902 Eh
Sum of electronic and zero-point Energies -694.932879 Eh
Sum of electronic and thermal Energies -694.915568 Eh
Sum of electronic and thermal Enthalpies -694.914624 Eh
Sum of electronic and thermal Free Energies -694.978593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2036 0.0124 -2.6432 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4135 -85.1495 -99.3792 -6.8503 -1.3252 -1.2391

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