GENERAL INFO

Title: 000228769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142110
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: -660.558300721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 -1.4617 -0.0538 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0328 -100.9375 -93.5046 7.9159 0.1385 -1.1023

JOB |

Energies

Energy Value Units
SCF Done: -660.558200614 Eh
Zero-point correction 0.365764 Eh
Thermal correction to Energy 0.384957 Eh
Thermal correction to Enthalpy 0.385902 Eh
Thermal correction to Gibbs Free Energy 0.315167 Eh
Sum of electronic and zero-point Energies -660.192437 Eh
Sum of electronic and thermal Energies -660.173243 Eh
Sum of electronic and thermal Enthalpies -660.172299 Eh
Sum of electronic and thermal Free Energies -660.243034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1641 -1.4533 0.2031 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1175 -100.7616 -93.8111 -7.9436 0.9416 1.9042

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