GENERAL INFO

Title: 000024469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.710751153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4711 -5.2137 -0.4351 6.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6533 -135.1783 -129.3145 5.5207 -13.2331 -2.3407

JOB |

Energies

Energy Value Units
SCF Done: -998.710733595 Eh
Zero-point correction 0.360236 Eh
Thermal correction to Energy 0.382527 Eh
Thermal correction to Enthalpy 0.383471 Eh
Thermal correction to Gibbs Free Energy 0.306393 Eh
Sum of electronic and zero-point Energies -998.350498 Eh
Sum of electronic and thermal Energies -998.328207 Eh
Sum of electronic and thermal Enthalpies -998.327263 Eh
Sum of electronic and thermal Free Energies -998.404341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8171 3.8801 3.1304 6.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0859 -130.2759 -135.5820 -12.9598 5.7935 -2.0518

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