GENERAL INFO

Title: 000088749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -920.183841666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 -3.6908 0.7325 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6842 -106.0524 -120.0841 -16.7827 -18.8507 -1.7828

JOB |

Energies

Energy Value Units
SCF Done: -920.183840876 Eh
Zero-point correction 0.304993 Eh
Thermal correction to Energy 0.324494 Eh
Thermal correction to Enthalpy 0.325439 Eh
Thermal correction to Gibbs Free Energy 0.254546 Eh
Sum of electronic and zero-point Energies -919.878847 Eh
Sum of electronic and thermal Energies -919.859347 Eh
Sum of electronic and thermal Enthalpies -919.858402 Eh
Sum of electronic and thermal Free Energies -919.929295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 -3.7022 -0.6581 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6128 -106.4007 -119.2259 16.4534 -18.6788 1.1623

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