GENERAL INFO

Title: 000109369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.557734513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 -0.2719 1.4263 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7446 -74.1276 -82.8472 3.3873 -1.5795 2.8483

JOB |

Energies

Energy Value Units
SCF Done: -542.557745582 Eh
Zero-point correction 0.269403 Eh
Thermal correction to Energy 0.283334 Eh
Thermal correction to Enthalpy 0.284279 Eh
Thermal correction to Gibbs Free Energy 0.227508 Eh
Sum of electronic and zero-point Energies -542.288343 Eh
Sum of electronic and thermal Energies -542.274411 Eh
Sum of electronic and thermal Enthalpies -542.273467 Eh
Sum of electronic and thermal Free Energies -542.330238 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 0.2924 1.4168 1.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5888 -74.1953 -82.7555 3.3536 1.2314 -2.9425

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