GENERAL INFO

Title: 000033151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21998
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: -425.938728435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 -1.6093 -1.0488 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4748 -66.2058 -57.3754 2.1486 -1.0723 0.6272

JOB |

Energies

Energy Value Units
SCF Done: -425.938708703 Eh
Zero-point correction 0.207076 Eh
Thermal correction to Energy 0.217497 Eh
Thermal correction to Enthalpy 0.218441 Eh
Thermal correction to Gibbs Free Energy 0.170940 Eh
Sum of electronic and zero-point Energies -425.731633 Eh
Sum of electronic and thermal Energies -425.721212 Eh
Sum of electronic and thermal Enthalpies -425.720268 Eh
Sum of electronic and thermal Free Energies -425.767769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 1.5325 1.1577 1.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4643 -66.2553 -57.3901 -2.2147 0.9121 -0.0203

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