GENERAL INFO

Title: 000220121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128378
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: -617.675651478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3347 -0.2905 0.0352 1.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8400 -75.7556 -87.8058 10.5849 -2.1929 -2.4126

JOB |

Energies

Energy Value Units
SCF Done: -617.675660373 Eh
Zero-point correction 0.272701 Eh
Thermal correction to Energy 0.288305 Eh
Thermal correction to Enthalpy 0.289249 Eh
Thermal correction to Gibbs Free Energy 0.227382 Eh
Sum of electronic and zero-point Energies -617.402959 Eh
Sum of electronic and thermal Energies -617.387355 Eh
Sum of electronic and thermal Enthalpies -617.386411 Eh
Sum of electronic and thermal Free Energies -617.448278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3423 -0.2561 0.0195 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7889 -74.7069 -88.2739 -10.7750 -0.0090 -0.0372

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