GENERAL INFO

Title: 000076334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 1
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: -585.369493803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 -1.3754 -0.5417 1.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5902 -88.3199 -90.0147 -5.6597 -1.5076 -0.1739

JOB |

Energies

Energy Value Units
SCF Done: -585.369439755 Eh
Zero-point correction 0.367453 Eh
Thermal correction to Energy 0.383310 Eh
Thermal correction to Enthalpy 0.384254 Eh
Thermal correction to Gibbs Free Energy 0.325204 Eh
Sum of electronic and zero-point Energies -585.001987 Eh
Sum of electronic and thermal Energies -584.986130 Eh
Sum of electronic and thermal Enthalpies -584.985186 Eh
Sum of electronic and thermal Free Energies -585.044236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 -1.3870 0.5367 1.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3139 -88.6649 -89.9840 5.6809 -1.4855 0.1760

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