GENERAL INFO

Title: 000122404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.123496818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0616 -0.3379 -1.7206 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3058 -82.4997 -84.2717 -0.2215 -8.9017 -0.2319

JOB |

Energies

Energy Value Units
SCF Done: -546.123497933 Eh
Zero-point correction 0.340166 Eh
Thermal correction to Energy 0.354570 Eh
Thermal correction to Enthalpy 0.355514 Eh
Thermal correction to Gibbs Free Energy 0.300003 Eh
Sum of electronic and zero-point Energies -545.783332 Eh
Sum of electronic and thermal Energies -545.768928 Eh
Sum of electronic and thermal Enthalpies -545.767984 Eh
Sum of electronic and thermal Free Energies -545.823495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 -0.3336 1.7272 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1734 -82.5025 -84.3571 0.2020 -8.8839 0.2752

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