GENERAL INFO

Title: 000189521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 6
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: -1187.00282968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 3.1237 0.5208 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0878 -146.1904 -145.4299 -0.2185 -6.0580 -5.8601

JOB |

Energies

Energy Value Units
SCF Done: -1187.00271427 Eh
Zero-point correction 0.371028 Eh
Thermal correction to Energy 0.396240 Eh
Thermal correction to Enthalpy 0.397184 Eh
Thermal correction to Gibbs Free Energy 0.313471 Eh
Sum of electronic and zero-point Energies -1186.631686 Eh
Sum of electronic and thermal Energies -1186.606475 Eh
Sum of electronic and thermal Enthalpies -1186.605531 Eh
Sum of electronic and thermal Free Energies -1186.689244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2925 3.1782 -0.9225 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5369 -145.1915 -145.3128 1.0346 -7.9329 4.7816

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