GENERAL INFO

Title: 000251512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.823263357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 1.7536 0.7137 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3295 -97.0803 -97.9990 -2.0299 3.4914 1.8635

JOB |

Energies

Energy Value Units
SCF Done: -693.823214297 Eh
Zero-point correction 0.283858 Eh
Thermal correction to Energy 0.300706 Eh
Thermal correction to Enthalpy 0.301651 Eh
Thermal correction to Gibbs Free Energy 0.237114 Eh
Sum of electronic and zero-point Energies -693.539356 Eh
Sum of electronic and thermal Energies -693.522508 Eh
Sum of electronic and thermal Enthalpies -693.521564 Eh
Sum of electronic and thermal Free Energies -693.586100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9114 1.5861 1.0024 2.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5068 -97.8633 -97.8108 -1.8419 2.0988 1.9280

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