GENERAL INFO

Title: 000141215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73534
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: -425.962365766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 1.4146 -0.2561 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7169 -62.7379 -59.8518 -3.8903 -0.6048 0.6802

JOB |

Energies

Energy Value Units
SCF Done: -425.962401371 Eh
Zero-point correction 0.209916 Eh
Thermal correction to Energy 0.219108 Eh
Thermal correction to Enthalpy 0.220052 Eh
Thermal correction to Gibbs Free Energy 0.176413 Eh
Sum of electronic and zero-point Energies -425.752485 Eh
Sum of electronic and thermal Energies -425.743293 Eh
Sum of electronic and thermal Enthalpies -425.742349 Eh
Sum of electronic and thermal Free Energies -425.785988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6468 -1.4455 -0.0337 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5384 -63.0295 -59.7472 -3.6489 1.1378 -0.1940

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