GENERAL INFO

Title: 000016255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -660.557216622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 -1.6297 0.0957 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5799 -102.0661 -93.3491 -0.0230 -0.5665 0.3478

JOB |

Energies

Energy Value Units
SCF Done: -660.557163163 Eh
Zero-point correction 0.365839 Eh
Thermal correction to Energy 0.385036 Eh
Thermal correction to Enthalpy 0.385980 Eh
Thermal correction to Gibbs Free Energy 0.315267 Eh
Sum of electronic and zero-point Energies -660.191324 Eh
Sum of electronic and thermal Energies -660.172127 Eh
Sum of electronic and thermal Enthalpies -660.171183 Eh
Sum of electronic and thermal Free Energies -660.241896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 -1.6213 0.2234 1.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5592 -101.8415 -93.5757 -0.2206 -0.6519 1.4744

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