GENERAL INFO

Title: 000295961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186621
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: -616.526491667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1159 0.3535 -1.2809 1.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7718 -81.9082 -84.1771 -4.1273 -1.9890 -0.8000

JOB |

Energies

Energy Value Units
SCF Done: -616.526512581 Eh
Zero-point correction 0.251431 Eh
Thermal correction to Energy 0.265845 Eh
Thermal correction to Enthalpy 0.266789 Eh
Thermal correction to Gibbs Free Energy 0.209173 Eh
Sum of electronic and zero-point Energies -616.275081 Eh
Sum of electronic and thermal Energies -616.260667 Eh
Sum of electronic and thermal Enthalpies -616.259723 Eh
Sum of electronic and thermal Free Energies -616.317340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 0.2618 1.3026 1.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0282 -82.7811 -84.0669 3.9391 -1.2677 1.1457

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