GENERAL INFO

Title: 000166971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103507
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: -920.199743672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2441 -1.4580 -0.7296 6.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2251 -115.1836 -112.7221 -1.9158 2.2122 -1.4402

JOB |

Energies

Energy Value Units
SCF Done: -920.199717651 Eh
Zero-point correction 0.301926 Eh
Thermal correction to Energy 0.322881 Eh
Thermal correction to Enthalpy 0.323825 Eh
Thermal correction to Gibbs Free Energy 0.251120 Eh
Sum of electronic and zero-point Energies -919.897792 Eh
Sum of electronic and thermal Energies -919.876837 Eh
Sum of electronic and thermal Enthalpies -919.875893 Eh
Sum of electronic and thermal Free Energies -919.948598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3700 0.2516 -1.0045 6.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4351 -112.1590 -115.7589 -3.5505 0.4801 0.9288

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