GENERAL INFO

Title: 000069541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.575882816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 -0.0223 -0.0049 0.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7730 -99.6543 -104.5972 -0.3286 -0.1426 -2.8708

JOB |

Energies

Energy Value Units
SCF Done: -698.575887250 Eh
Zero-point correction 0.378353 Eh
Thermal correction to Energy 0.394930 Eh
Thermal correction to Enthalpy 0.395874 Eh
Thermal correction to Gibbs Free Energy 0.334430 Eh
Sum of electronic and zero-point Energies -698.197535 Eh
Sum of electronic and thermal Energies -698.180957 Eh
Sum of electronic and thermal Enthalpies -698.180013 Eh
Sum of electronic and thermal Free Energies -698.241457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -0.0040 0.0024 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7266 -99.6569 -104.6038 -0.0235 0.0157 -2.8681

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