GENERAL INFO

Title: 000147439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1033.16630583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3052 1.9383 -0.2934 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1609 -139.1038 -125.6463 -1.2492 -27.5398 0.5578

JOB |

Energies

Energy Value Units
SCF Done: -1033.16630029 Eh
Zero-point correction 0.297488 Eh
Thermal correction to Energy 0.318765 Eh
Thermal correction to Enthalpy 0.319710 Eh
Thermal correction to Gibbs Free Energy 0.242370 Eh
Sum of electronic and zero-point Energies -1032.868813 Eh
Sum of electronic and thermal Energies -1032.847535 Eh
Sum of electronic and thermal Enthalpies -1032.846591 Eh
Sum of electronic and thermal Free Energies -1032.923930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3019 -1.9610 -0.0193 1.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0982 -138.2763 -125.8592 -3.0215 27.3751 -1.4787

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