GENERAL INFO

Title: 000221685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.530689768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4872 -1.9616 -0.6165 2.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8436 -93.4412 -98.0399 -0.1059 -1.8725 1.4395

JOB |

Energies

Energy Value Units
SCF Done: -660.530722361 Eh
Zero-point correction 0.368058 Eh
Thermal correction to Energy 0.386271 Eh
Thermal correction to Enthalpy 0.387215 Eh
Thermal correction to Gibbs Free Energy 0.322553 Eh
Sum of electronic and zero-point Energies -660.162664 Eh
Sum of electronic and thermal Energies -660.144451 Eh
Sum of electronic and thermal Enthalpies -660.143507 Eh
Sum of electronic and thermal Free Energies -660.208169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 1.9838 0.5747 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8238 -93.3428 -98.1529 0.2329 1.8399 1.3054

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