GENERAL INFO

Title: 000035698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24215
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: -501.091468279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 2.0567 -0.5176 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7192 -67.3606 -67.4913 0.2147 -2.5996 5.0647

JOB |

Energies

Energy Value Units
SCF Done: -501.091467745 Eh
Zero-point correction 0.208833 Eh
Thermal correction to Energy 0.222053 Eh
Thermal correction to Enthalpy 0.222997 Eh
Thermal correction to Gibbs Free Energy 0.166541 Eh
Sum of electronic and zero-point Energies -500.882635 Eh
Sum of electronic and thermal Energies -500.869414 Eh
Sum of electronic and thermal Enthalpies -500.868470 Eh
Sum of electronic and thermal Free Energies -500.924927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 -2.0638 -0.4922 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7486 -67.7183 -67.3612 -0.0111 2.5721 -5.0543

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