GENERAL INFO

Title: 000183634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113215
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: -998.713797214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 1.2876 -2.7783 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0426 -112.5898 -140.0371 -5.7150 -4.4951 -0.3450

JOB |

Energies

Energy Value Units
SCF Done: -998.713762990 Eh
Zero-point correction 0.357733 Eh
Thermal correction to Energy 0.380588 Eh
Thermal correction to Enthalpy 0.381532 Eh
Thermal correction to Gibbs Free Energy 0.304848 Eh
Sum of electronic and zero-point Energies -998.356030 Eh
Sum of electronic and thermal Energies -998.333175 Eh
Sum of electronic and thermal Enthalpies -998.332231 Eh
Sum of electronic and thermal Free Energies -998.408915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1826 -1.3091 -2.7720 3.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2004 -112.3205 -139.9998 -5.9516 4.5334 0.2467

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