GENERAL INFO

Title: 000093748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64926
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: -501.141214409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 -1.1436 -0.6878 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7072 -68.8293 -65.6519 -1.6508 -0.3413 -2.5611

JOB |

Energies

Energy Value Units
SCF Done: -501.141177366 Eh
Zero-point correction 0.211261 Eh
Thermal correction to Energy 0.222475 Eh
Thermal correction to Enthalpy 0.223419 Eh
Thermal correction to Gibbs Free Energy 0.173245 Eh
Sum of electronic and zero-point Energies -500.929917 Eh
Sum of electronic and thermal Energies -500.918702 Eh
Sum of electronic and thermal Enthalpies -500.917758 Eh
Sum of electronic and thermal Free Energies -500.967933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1228 -1.0170 0.8619 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9000 -67.7933 -66.6570 1.4877 -0.9038 2.9244

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