GENERAL INFO

Title: 000277554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173388
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: -617.553527626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1500 -0.2188 -1.3273 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1009 -86.2624 -80.9932 4.0260 -2.4102 1.7995

JOB |

Energies

Energy Value Units
SCF Done: -617.553500198 Eh
Zero-point correction 0.268024 Eh
Thermal correction to Energy 0.284613 Eh
Thermal correction to Enthalpy 0.285557 Eh
Thermal correction to Gibbs Free Energy 0.223091 Eh
Sum of electronic and zero-point Energies -617.285476 Eh
Sum of electronic and thermal Energies -617.268887 Eh
Sum of electronic and thermal Enthalpies -617.267943 Eh
Sum of electronic and thermal Free Energies -617.330409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0759 -0.9690 1.0875 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6409 -82.9480 -83.9688 -2.1507 -4.4756 -2.9340

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