GENERAL INFO

Title: 000226939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143604
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: -693.848616210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 -2.6266 0.2675 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8587 -97.9918 -97.1859 -2.2629 -0.4949 -0.8040

JOB |

Energies

Energy Value Units
SCF Done: -693.848590121 Eh
Zero-point correction 0.287380 Eh
Thermal correction to Energy 0.301756 Eh
Thermal correction to Enthalpy 0.302700 Eh
Thermal correction to Gibbs Free Energy 0.244801 Eh
Sum of electronic and zero-point Energies -693.561210 Eh
Sum of electronic and thermal Energies -693.546834 Eh
Sum of electronic and thermal Enthalpies -693.545890 Eh
Sum of electronic and thermal Free Energies -693.603789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 2.6403 0.0050 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9806 -98.2667 -97.1754 2.2230 1.9698 -0.9082

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