GENERAL INFO

Title: 000102893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83989
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: -660.563157520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4156 0.6383 -1.2632 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1478 -91.4800 -99.9954 0.1246 -4.3316 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -660.563151516 Eh
Zero-point correction 0.366687 Eh
Thermal correction to Energy 0.386440 Eh
Thermal correction to Enthalpy 0.387384 Eh
Thermal correction to Gibbs Free Energy 0.314571 Eh
Sum of electronic and zero-point Energies -660.196465 Eh
Sum of electronic and thermal Energies -660.176712 Eh
Sum of electronic and thermal Enthalpies -660.175768 Eh
Sum of electronic and thermal Free Energies -660.248580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 -0.7031 -1.2278 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0535 -91.5088 -99.9874 0.4083 4.4120 -0.5466

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