GENERAL INFO

Title: 000240208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152646
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: -660.534313275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2624 0.0248 0.0082 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7492 -92.7000 -97.6967 -2.0016 -0.0229 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -660.534312146 Eh
Zero-point correction 0.366929 Eh
Thermal correction to Energy 0.385436 Eh
Thermal correction to Enthalpy 0.386380 Eh
Thermal correction to Gibbs Free Energy 0.320229 Eh
Sum of electronic and zero-point Energies -660.167383 Eh
Sum of electronic and thermal Energies -660.148876 Eh
Sum of electronic and thermal Enthalpies -660.147932 Eh
Sum of electronic and thermal Free Energies -660.214084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2624 -0.0305 0.0019 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6002 -92.6909 -97.6973 -1.9593 0.0053 0.0009

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