GENERAL INFO

Title: 000097724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.089116801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5450 -1.3589 -0.6691 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6525 -60.8353 -65.6148 3.7914 -3.5731 -4.9962

JOB |

Energies

Energy Value Units
SCF Done: -501.089178468 Eh
Zero-point correction 0.213217 Eh
Thermal correction to Energy 0.223896 Eh
Thermal correction to Enthalpy 0.224840 Eh
Thermal correction to Gibbs Free Energy 0.177262 Eh
Sum of electronic and zero-point Energies -500.875962 Eh
Sum of electronic and thermal Energies -500.865282 Eh
Sum of electronic and thermal Enthalpies -500.864338 Eh
Sum of electronic and thermal Free Energies -500.911917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7535 -1.0546 -0.7043 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5568 -61.8216 -65.8595 4.0290 -4.2938 -4.1399

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