GENERAL INFO

Title: 000116699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -663.893259694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 0.5285 0.6748 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4438 -104.5534 -100.0881 -3.4437 0.6476 -0.6460

JOB |

Energies

Energy Value Units
SCF Done: -663.893214194 Eh
Zero-point correction 0.420078 Eh
Thermal correction to Energy 0.439804 Eh
Thermal correction to Enthalpy 0.440748 Eh
Thermal correction to Gibbs Free Energy 0.372270 Eh
Sum of electronic and zero-point Energies -663.473136 Eh
Sum of electronic and thermal Energies -663.453410 Eh
Sum of electronic and thermal Enthalpies -663.452466 Eh
Sum of electronic and thermal Free Energies -663.520945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8476 0.4943 -0.7414 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0289 -104.5501 -100.2821 3.7875 0.2913 1.1841

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