GENERAL INFO

Title: 000260956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.954478570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 3.1747 -0.9731 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7028 -90.5457 -81.2420 -5.7370 1.9715 2.5639

JOB |

Energies

Energy Value Units
SCF Done: -544.954540890 Eh
Zero-point correction 0.315266 Eh
Thermal correction to Energy 0.330042 Eh
Thermal correction to Enthalpy 0.330986 Eh
Thermal correction to Gibbs Free Energy 0.273369 Eh
Sum of electronic and zero-point Energies -544.639275 Eh
Sum of electronic and thermal Energies -544.624499 Eh
Sum of electronic and thermal Enthalpies -544.623555 Eh
Sum of electronic and thermal Free Energies -544.681172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3274 -3.1074 1.1588 3.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4725 -90.5814 -81.6084 5.7416 -2.3692 3.2066

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