GENERAL INFO

Title: 000225154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O2
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: -622.485259387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8470 0.1154 -3.1540 3.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2494 -89.6656 -94.6831 -0.7972 -0.0516 -0.6439

JOB |

Energies

Energy Value Units
SCF Done: -622.485264755 Eh
Zero-point correction 0.359543 Eh
Thermal correction to Energy 0.378316 Eh
Thermal correction to Enthalpy 0.379260 Eh
Thermal correction to Gibbs Free Energy 0.313341 Eh
Sum of electronic and zero-point Energies -622.125722 Eh
Sum of electronic and thermal Energies -622.106949 Eh
Sum of electronic and thermal Enthalpies -622.106005 Eh
Sum of electronic and thermal Free Energies -622.171924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 -0.0225 3.1434 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3060 -89.6750 -94.9080 0.8591 -0.1961 -0.8273

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