GENERAL INFO

Title: 000089156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58263
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: -585.399230081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 2.8039 -0.0971 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0768 -95.7711 -87.8327 -3.5726 0.1163 0.3139

JOB |

Energies

Energy Value Units
SCF Done: -585.399244046 Eh
Zero-point correction 0.361625 Eh
Thermal correction to Energy 0.380667 Eh
Thermal correction to Enthalpy 0.381611 Eh
Thermal correction to Gibbs Free Energy 0.311265 Eh
Sum of electronic and zero-point Energies -585.037619 Eh
Sum of electronic and thermal Energies -585.018577 Eh
Sum of electronic and thermal Enthalpies -585.017633 Eh
Sum of electronic and thermal Free Energies -585.087979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 -2.8056 0.0012 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0726 -95.8757 -87.8205 3.6359 0.0067 0.0004

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