GENERAL INFO

Title: 000227887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.557979597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0092 -0.0040 1.6479 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4817 -93.1690 -101.1703 0.0237 -6.8803 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -660.557976441 Eh
Zero-point correction 0.366480 Eh
Thermal correction to Energy 0.386477 Eh
Thermal correction to Enthalpy 0.387421 Eh
Thermal correction to Gibbs Free Energy 0.314378 Eh
Sum of electronic and zero-point Energies -660.191496 Eh
Sum of electronic and thermal Energies -660.171500 Eh
Sum of electronic and thermal Enthalpies -660.170556 Eh
Sum of electronic and thermal Free Energies -660.243598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 0.0018 -1.6543 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5315 -93.1690 -101.3003 0.0105 -6.9376 0.0066

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