GENERAL INFO

Title: 000093375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59343
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: -425.977953543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0244 0.7197 -2.8205 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7210 -61.6124 -63.6175 3.4045 -5.8268 5.1416

JOB |

Energies

Energy Value Units
SCF Done: -425.977991676 Eh
Zero-point correction 0.206508 Eh
Thermal correction to Energy 0.217249 Eh
Thermal correction to Enthalpy 0.218193 Eh
Thermal correction to Gibbs Free Energy 0.170462 Eh
Sum of electronic and zero-point Energies -425.771483 Eh
Sum of electronic and thermal Energies -425.760742 Eh
Sum of electronic and thermal Enthalpies -425.759798 Eh
Sum of electronic and thermal Free Energies -425.807530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 0.5391 2.8740 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3277 -61.1362 -64.6591 -2.9432 -5.7951 -5.3479

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