GENERAL INFO

Title: 000242687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.337994336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6147 -2.3419 1.8051 7.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8909 -131.1623 -123.7563 5.3328 -2.8439 -2.2360

JOB |

Energies

Energy Value Units
SCF Done: -996.337975427 Eh
Zero-point correction 0.318524 Eh
Thermal correction to Energy 0.337524 Eh
Thermal correction to Enthalpy 0.338469 Eh
Thermal correction to Gibbs Free Energy 0.271161 Eh
Sum of electronic and zero-point Energies -996.019451 Eh
Sum of electronic and thermal Energies -996.000451 Eh
Sum of electronic and thermal Enthalpies -995.999507 Eh
Sum of electronic and thermal Free Energies -996.066815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5202 -2.7570 1.5424 7.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8178 -129.9376 -125.2373 5.5397 -0.0997 -3.0245

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