GENERAL INFO

Title: 000110867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88799
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: -501.137479358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 0.0292 -1.8166 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8391 -62.0081 -71.2328 2.8913 -2.7532 -0.8281

JOB |

Energies

Energy Value Units
SCF Done: -501.137441895 Eh
Zero-point correction 0.211558 Eh
Thermal correction to Energy 0.223264 Eh
Thermal correction to Enthalpy 0.224208 Eh
Thermal correction to Gibbs Free Energy 0.173909 Eh
Sum of electronic and zero-point Energies -500.925884 Eh
Sum of electronic and thermal Energies -500.914178 Eh
Sum of electronic and thermal Enthalpies -500.913234 Eh
Sum of electronic and thermal Free Energies -500.963532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4460 -0.4476 1.7815 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6474 -62.7146 -70.9070 -3.4193 2.2912 1.4425

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