GENERAL INFO

Title: 000279513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.448654533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3820 0.7300 -0.1872 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4704 -82.5157 -83.9560 8.5135 0.6526 2.0662

JOB |

Energies

Energy Value Units
SCF Done: -616.448687706 Eh
Zero-point correction 0.250611 Eh
Thermal correction to Energy 0.265031 Eh
Thermal correction to Enthalpy 0.265976 Eh
Thermal correction to Gibbs Free Energy 0.207297 Eh
Sum of electronic and zero-point Energies -616.198077 Eh
Sum of electronic and thermal Energies -616.183656 Eh
Sum of electronic and thermal Enthalpies -616.182712 Eh
Sum of electronic and thermal Free Energies -616.241390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3800 0.5922 -0.4715 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6099 -81.1525 -85.1707 8.0851 -2.5519 0.9614

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