GENERAL INFO

Title: 000112061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88220
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: -585.382485611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 3.2485 -0.2703 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8790 -99.3901 -88.0576 -18.2188 1.2610 0.5688

JOB |

Energies

Energy Value Units
SCF Done: -585.382482145 Eh
Zero-point correction 0.361452 Eh
Thermal correction to Energy 0.380277 Eh
Thermal correction to Enthalpy 0.381221 Eh
Thermal correction to Gibbs Free Energy 0.311212 Eh
Sum of electronic and zero-point Energies -585.021030 Eh
Sum of electronic and thermal Energies -585.002206 Eh
Sum of electronic and thermal Enthalpies -585.001261 Eh
Sum of electronic and thermal Free Energies -585.071270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0945 -3.2521 -0.3249 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8068 -99.7801 -88.0645 -18.5394 -1.5621 -0.6978

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