GENERAL INFO

Title: 000076802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48513
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: -585.351231110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 1.5898 -0.1704 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6333 -91.2661 -88.4590 5.9523 -1.0959 -0.7300

JOB |

Energies

Energy Value Units
SCF Done: -585.351259801 Eh
Zero-point correction 0.361279 Eh
Thermal correction to Energy 0.380301 Eh
Thermal correction to Enthalpy 0.381246 Eh
Thermal correction to Gibbs Free Energy 0.310549 Eh
Sum of electronic and zero-point Energies -584.989981 Eh
Sum of electronic and thermal Energies -584.970958 Eh
Sum of electronic and thermal Enthalpies -584.970014 Eh
Sum of electronic and thermal Free Energies -585.040711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 1.5880 -0.1954 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6731 -90.8617 -88.9219 -6.2498 0.3013 1.2545

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