GENERAL INFO

Title: 000243263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32O
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: -665.078945694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 -0.2371 1.6157 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7473 -99.1376 -111.1156 1.8868 0.9511 -6.4093

JOB |

Energies

Energy Value Units
SCF Done: -665.078930472 Eh
Zero-point correction 0.440548 Eh
Thermal correction to Energy 0.462626 Eh
Thermal correction to Enthalpy 0.463570 Eh
Thermal correction to Gibbs Free Energy 0.388069 Eh
Sum of electronic and zero-point Energies -664.638383 Eh
Sum of electronic and thermal Energies -664.616305 Eh
Sum of electronic and thermal Enthalpies -664.615360 Eh
Sum of electronic and thermal Free Energies -664.690861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 -0.2310 1.6157 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7988 -99.1709 -111.0532 1.8509 1.0420 -6.4702

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