GENERAL INFO

Title: 000108625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 2
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: -661.718046220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -1.1955 -1.2177 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6640 -92.4383 -96.4948 2.1822 2.4072 1.6481

JOB |

Energies

Energy Value Units
SCF Done: -661.718030024 Eh
Zero-point correction 0.388225 Eh
Thermal correction to Energy 0.408863 Eh
Thermal correction to Enthalpy 0.409807 Eh
Thermal correction to Gibbs Free Energy 0.335383 Eh
Sum of electronic and zero-point Energies -661.329805 Eh
Sum of electronic and thermal Energies -661.309167 Eh
Sum of electronic and thermal Enthalpies -661.308223 Eh
Sum of electronic and thermal Free Energies -661.382647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6329 1.2247 1.1557 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5273 -92.3887 -96.6591 -2.2178 -2.3306 1.3794

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