GENERAL INFO

Title: 000162267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100289
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: -585.384142687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8799 1.8107 -0.6290 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4487 -92.4685 -89.4045 12.9032 -3.9203 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -585.384158805 Eh
Zero-point correction 0.361012 Eh
Thermal correction to Energy 0.380094 Eh
Thermal correction to Enthalpy 0.381038 Eh
Thermal correction to Gibbs Free Energy 0.309941 Eh
Sum of electronic and zero-point Energies -585.023146 Eh
Sum of electronic and thermal Energies -585.004065 Eh
Sum of electronic and thermal Enthalpies -585.003121 Eh
Sum of electronic and thermal Free Energies -585.074218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8650 -1.5999 1.0953 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8402 -92.5563 -89.6139 -11.7510 7.5721 0.6108

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