GENERAL INFO

Title: 000130159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.469351468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 -0.0232 0.2845 0.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5718 -89.1830 -91.2259 0.5154 0.5270 4.8269

JOB |

Energies

Energy Value Units
SCF Done: -622.469300494 Eh
Zero-point correction 0.360469 Eh
Thermal correction to Energy 0.379677 Eh
Thermal correction to Enthalpy 0.380621 Eh
Thermal correction to Gibbs Free Energy 0.311211 Eh
Sum of electronic and zero-point Energies -622.108831 Eh
Sum of electronic and thermal Energies -622.089624 Eh
Sum of electronic and thermal Enthalpies -622.088679 Eh
Sum of electronic and thermal Free Energies -622.158090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 0.0511 0.2862 0.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6489 -89.0140 -91.3164 0.7850 -0.1761 -4.8245

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