GENERAL INFO

Title: 000093019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59577
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: -425.988904827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5401 2.2612 2.0492 3.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6897 -61.7527 -63.3014 3.0365 3.9087 -4.0493

JOB |

Energies

Energy Value Units
SCF Done: -425.988842876 Eh
Zero-point correction 0.206584 Eh
Thermal correction to Energy 0.216657 Eh
Thermal correction to Enthalpy 0.217601 Eh
Thermal correction to Gibbs Free Energy 0.171056 Eh
Sum of electronic and zero-point Energies -425.782259 Eh
Sum of electronic and thermal Energies -425.772186 Eh
Sum of electronic and thermal Enthalpies -425.771242 Eh
Sum of electronic and thermal Free Energies -425.817787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 -1.9021 2.3847 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6900 -60.3666 -64.7088 2.3004 -4.2136 3.5365

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