GENERAL INFO

Title: 000241655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146324
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: -921.187333893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4149 0.6974 0.0096 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6108 -111.1577 -125.7841 -3.5622 6.7017 -3.2729

JOB |

Energies

Energy Value Units
SCF Done: -921.187278082 Eh
Zero-point correction 0.311753 Eh
Thermal correction to Energy 0.330960 Eh
Thermal correction to Enthalpy 0.331904 Eh
Thermal correction to Gibbs Free Energy 0.261980 Eh
Sum of electronic and zero-point Energies -920.875525 Eh
Sum of electronic and thermal Energies -920.856318 Eh
Sum of electronic and thermal Enthalpies -920.855374 Eh
Sum of electronic and thermal Free Energies -920.925298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4861 -0.0019 -0.0091 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9058 -112.8620 -125.9847 7.0949 6.9879 0.9391

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