GENERAL INFO

Title: 000114436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -425.967774220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6815 0.0907 -0.9300 1.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9889 -59.1132 -62.1576 -0.7720 -3.5831 -3.1212

JOB |

Energies

Energy Value Units
SCF Done: -425.967817004 Eh
Zero-point correction 0.205481 Eh
Thermal correction to Energy 0.216385 Eh
Thermal correction to Enthalpy 0.217329 Eh
Thermal correction to Gibbs Free Energy 0.169627 Eh
Sum of electronic and zero-point Energies -425.762336 Eh
Sum of electronic and thermal Energies -425.751432 Eh
Sum of electronic and thermal Enthalpies -425.750488 Eh
Sum of electronic and thermal Free Energies -425.798190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6604 -0.1423 -0.9386 1.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6637 -58.7631 -62.6917 -0.5273 3.4937 2.9561

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