GENERAL INFO

Title: 000110918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88762
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: -501.153270399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1298 1.1206 0.7843 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4421 -65.5493 -69.9934 4.3248 3.2900 -3.2826

JOB |

Energies

Energy Value Units
SCF Done: -501.153266998 Eh
Zero-point correction 0.210436 Eh
Thermal correction to Energy 0.222369 Eh
Thermal correction to Enthalpy 0.223314 Eh
Thermal correction to Gibbs Free Energy 0.173132 Eh
Sum of electronic and zero-point Energies -500.942831 Eh
Sum of electronic and thermal Energies -500.930898 Eh
Sum of electronic and thermal Enthalpies -500.929953 Eh
Sum of electronic and thermal Free Energies -500.980135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 -1.1737 -0.7467 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2197 -66.1738 -69.7343 -4.4517 -3.0289 -3.5298

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