GENERAL INFO

Title: 000109294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.655869567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0585 1.7497 -0.1994 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9352 -88.6885 -80.2948 -6.9869 0.1622 -2.0087

JOB |

Energies

Energy Value Units
SCF Done: -617.655816686 Eh
Zero-point correction 0.273371 Eh
Thermal correction to Energy 0.287576 Eh
Thermal correction to Enthalpy 0.288520 Eh
Thermal correction to Gibbs Free Energy 0.231462 Eh
Sum of electronic and zero-point Energies -617.382445 Eh
Sum of electronic and thermal Energies -617.368241 Eh
Sum of electronic and thermal Enthalpies -617.367297 Eh
Sum of electronic and thermal Free Energies -617.424354 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 -1.8375 -0.0428 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8370 -89.2866 -80.6154 -6.6290 0.3425 2.8906

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