GENERAL INFO

Title: 000249948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.173114942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8912 -1.7796 -1.4578 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5891 -118.8583 -126.1834 -0.2948 10.0115 3.0705

JOB |

Energies

Energy Value Units
SCF Done: -921.173067753 Eh
Zero-point correction 0.312190 Eh
Thermal correction to Energy 0.331967 Eh
Thermal correction to Enthalpy 0.332911 Eh
Thermal correction to Gibbs Free Energy 0.258929 Eh
Sum of electronic and zero-point Energies -920.860878 Eh
Sum of electronic and thermal Energies -920.841101 Eh
Sum of electronic and thermal Enthalpies -920.840157 Eh
Sum of electronic and thermal Free Energies -920.914139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0452 2.0797 -0.2211 3.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5000 -118.4616 -129.2576 2.1179 -4.4691 1.1814

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