GENERAL INFO

Title: 000026655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16832
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: -425.984265189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9648 -2.3050 0.1471 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6577 -60.6526 -61.0593 8.8431 -0.7036 -0.7173

JOB |

Energies

Energy Value Units
SCF Done: -425.984258902 Eh
Zero-point correction 0.208429 Eh
Thermal correction to Energy 0.218687 Eh
Thermal correction to Enthalpy 0.219631 Eh
Thermal correction to Gibbs Free Energy 0.172720 Eh
Sum of electronic and zero-point Energies -425.775830 Eh
Sum of electronic and thermal Energies -425.765572 Eh
Sum of electronic and thermal Enthalpies -425.764628 Eh
Sum of electronic and thermal Free Energies -425.811538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9174 -2.3396 0.3725 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4908 -60.9676 -61.2192 9.0292 -1.5303 0.0264

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