GENERAL INFO

Title: 000087927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.925114454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9323 2.6429 -1.4242 3.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8333 -58.7694 -55.0585 -8.1101 5.1519 0.8859

JOB |

Energies

Energy Value Units
SCF Done: -387.925087205 Eh
Zero-point correction 0.198353 Eh
Thermal correction to Energy 0.210111 Eh
Thermal correction to Enthalpy 0.211056 Eh
Thermal correction to Gibbs Free Energy 0.158820 Eh
Sum of electronic and zero-point Energies -387.726734 Eh
Sum of electronic and thermal Energies -387.714976 Eh
Sum of electronic and thermal Enthalpies -387.714032 Eh
Sum of electronic and thermal Free Energies -387.766267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9460 2.7553 1.1816 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9713 -59.1615 -54.8938 8.7152 4.4073 -0.5338

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