GENERAL INFO

Title: 000242041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.020167771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6990 -0.5404 -1.2820 1.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9841 -108.1494 -112.5449 6.2365 -3.8345 -1.6912

JOB |

Energies

Energy Value Units
SCF Done: -846.020125811 Eh
Zero-point correction 0.307605 Eh
Thermal correction to Energy 0.326435 Eh
Thermal correction to Enthalpy 0.327379 Eh
Thermal correction to Gibbs Free Energy 0.256201 Eh
Sum of electronic and zero-point Energies -845.712521 Eh
Sum of electronic and thermal Energies -845.693691 Eh
Sum of electronic and thermal Enthalpies -845.692747 Eh
Sum of electronic and thermal Free Energies -845.763925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8325 -0.2109 -1.2992 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1828 -104.9211 -112.4820 4.6834 -0.8127 -1.8962

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