GENERAL INFO

Title: 000264272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163184
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: -617.705542322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5232 0.2537 -0.1451 0.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1369 -72.1589 -87.2571 -4.9999 -1.2425 7.3252

JOB |

Energies

Energy Value Units
SCF Done: -617.705500670 Eh
Zero-point correction 0.272185 Eh
Thermal correction to Energy 0.286951 Eh
Thermal correction to Enthalpy 0.287895 Eh
Thermal correction to Gibbs Free Energy 0.229614 Eh
Sum of electronic and zero-point Energies -617.433315 Eh
Sum of electronic and thermal Energies -617.418550 Eh
Sum of electronic and thermal Enthalpies -617.417606 Eh
Sum of electronic and thermal Free Energies -617.475886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5281 0.2238 0.1741 0.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5653 -70.4953 -88.6786 4.5958 -0.5126 -5.5042

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