GENERAL INFO

Title: 000229701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141386
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: -616.489132736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2836 0.6168 2.1062 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7920 -84.1804 -83.5053 2.3281 6.7830 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -616.489085677 Eh
Zero-point correction 0.252169 Eh
Thermal correction to Energy 0.265075 Eh
Thermal correction to Enthalpy 0.266019 Eh
Thermal correction to Gibbs Free Energy 0.211717 Eh
Sum of electronic and zero-point Energies -616.236917 Eh
Sum of electronic and thermal Energies -616.224011 Eh
Sum of electronic and thermal Enthalpies -616.223067 Eh
Sum of electronic and thermal Free Energies -616.277369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3582 -0.1867 2.1416 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2266 -84.0221 -82.8950 1.4961 -6.9892 -0.1777

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