GENERAL INFO

Title: 000279470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175396
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: -617.664244020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9952 -0.2757 -3.0870 4.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6937 -79.7436 -87.3666 0.6580 -2.7545 1.7908

JOB |

Energies

Energy Value Units
SCF Done: -617.664249183 Eh
Zero-point correction 0.275106 Eh
Thermal correction to Energy 0.288403 Eh
Thermal correction to Enthalpy 0.289348 Eh
Thermal correction to Gibbs Free Energy 0.236489 Eh
Sum of electronic and zero-point Energies -617.389144 Eh
Sum of electronic and thermal Energies -617.375846 Eh
Sum of electronic and thermal Enthalpies -617.374902 Eh
Sum of electronic and thermal Free Energies -617.427760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 -0.4348 3.2377 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4706 -79.5633 -88.1989 -0.4344 -3.4546 -1.5056

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