GENERAL INFO

Title: 000031291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.635400721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1798 -2.7655 -0.2983 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7451 -100.5301 -94.5198 23.1509 2.5745 -0.7944

JOB |

Energies

Energy Value Units
SCF Done: -624.635462796 Eh
Zero-point correction 0.389587 Eh
Thermal correction to Energy 0.409758 Eh
Thermal correction to Enthalpy 0.410703 Eh
Thermal correction to Gibbs Free Energy 0.337540 Eh
Sum of electronic and zero-point Energies -624.245876 Eh
Sum of electronic and thermal Energies -624.225704 Eh
Sum of electronic and thermal Enthalpies -624.224760 Eh
Sum of electronic and thermal Free Energies -624.297923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 -2.7828 0.0408 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9812 -100.7527 -94.4191 -23.6803 0.3292 0.0325

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