GENERAL INFO

Title: 000274457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.126555845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3392 -0.4396 1.1855 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3062 -66.3484 -69.6308 -0.4204 5.2575 2.3791

JOB |

Energies

Energy Value Units
SCF Done: -501.126520212 Eh
Zero-point correction 0.212895 Eh
Thermal correction to Energy 0.223574 Eh
Thermal correction to Enthalpy 0.224518 Eh
Thermal correction to Gibbs Free Energy 0.176864 Eh
Sum of electronic and zero-point Energies -500.913626 Eh
Sum of electronic and thermal Energies -500.902946 Eh
Sum of electronic and thermal Enthalpies -500.902002 Eh
Sum of electronic and thermal Free Energies -500.949656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3941 1.1340 -0.4033 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7993 -70.2160 -65.2495 4.6245 -2.9614 0.8898

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