GENERAL INFO

Title: 000066291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -547.338421136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6071 -0.0816 1.8482 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3689 -84.5092 -89.2380 0.3114 -8.5966 3.2098

JOB |

Energies

Energy Value Units
SCF Done: -547.338427121 Eh
Zero-point correction 0.357174 Eh
Thermal correction to Energy 0.374954 Eh
Thermal correction to Enthalpy 0.375898 Eh
Thermal correction to Gibbs Free Energy 0.309789 Eh
Sum of electronic and zero-point Energies -546.981253 Eh
Sum of electronic and thermal Energies -546.963473 Eh
Sum of electronic and thermal Enthalpies -546.962529 Eh
Sum of electronic and thermal Free Energies -547.028638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 0.0705 1.8503 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3303 -84.4787 -89.3606 0.2676 8.6196 -3.2148

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