GENERAL INFO

Title: 000012397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -665.085423357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 -1.8107 -0.0205 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3490 -106.9358 -103.0084 -18.5666 -0.2119 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -665.085426579 Eh
Zero-point correction 0.441205 Eh
Thermal correction to Energy 0.463378 Eh
Thermal correction to Enthalpy 0.464322 Eh
Thermal correction to Gibbs Free Energy 0.386574 Eh
Sum of electronic and zero-point Energies -664.644221 Eh
Sum of electronic and thermal Energies -664.622049 Eh
Sum of electronic and thermal Enthalpies -664.621104 Eh
Sum of electronic and thermal Free Energies -664.698852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.8109 -0.0022 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3415 -106.9665 -103.0089 18.5663 -0.0161 -0.0036

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