GENERAL INFO

Title: 000041092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27619
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: -426.008778786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 2.7632 0.2487 4.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4480 -62.9497 -60.8186 6.5611 -0.0772 -0.2625

JOB |

Energies

Energy Value Units
SCF Done: -426.008774718 Eh
Zero-point correction 0.205402 Eh
Thermal correction to Energy 0.216301 Eh
Thermal correction to Enthalpy 0.217245 Eh
Thermal correction to Gibbs Free Energy 0.169192 Eh
Sum of electronic and zero-point Energies -425.803373 Eh
Sum of electronic and thermal Energies -425.792474 Eh
Sum of electronic and thermal Enthalpies -425.791530 Eh
Sum of electronic and thermal Free Energies -425.839583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6817 3.9838 0.5513 4.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9891 -68.6103 -60.9304 4.0169 0.0479 -1.0242

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