GENERAL INFO

Title: 000153122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.948381978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3892 -4.7268 -1.5273 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6041 -128.9657 -114.2431 -6.7218 -2.4034 3.9166

JOB |

Energies

Energy Value Units
SCF Done: -992.948363028 Eh
Zero-point correction 0.263818 Eh
Thermal correction to Energy 0.282615 Eh
Thermal correction to Enthalpy 0.283559 Eh
Thermal correction to Gibbs Free Energy 0.215016 Eh
Sum of electronic and zero-point Energies -992.684545 Eh
Sum of electronic and thermal Energies -992.665748 Eh
Sum of electronic and thermal Enthalpies -992.664804 Eh
Sum of electronic and thermal Free Energies -992.733347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 4.9864 -0.4807 5.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9384 -123.4448 -119.3921 8.1741 -0.9141 8.1319

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