GENERAL INFO

Title: 000277263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.593826346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0014 -3.1199 3.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8036 -77.6401 -83.0441 0.0033 -0.0031 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -617.593826344 Eh
Zero-point correction 0.266810 Eh
Thermal correction to Energy 0.283236 Eh
Thermal correction to Enthalpy 0.284181 Eh
Thermal correction to Gibbs Free Energy 0.225324 Eh
Sum of electronic and zero-point Energies -617.327017 Eh
Sum of electronic and thermal Energies -617.310590 Eh
Sum of electronic and thermal Enthalpies -617.309646 Eh
Sum of electronic and thermal Free Energies -617.368503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.1199 3.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8036 -77.6401 -83.5133 0.0027 0.0000 0.0001

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