GENERAL INFO

Title: 000033306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21953
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: -992.917158580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4366 -5.0483 -1.6358 9.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0146 -125.1156 -123.2104 13.8335 -8.4988 0.0373

JOB |

Energies

Energy Value Units
SCF Done: -992.917149920 Eh
Zero-point correction 0.262696 Eh
Thermal correction to Energy 0.281407 Eh
Thermal correction to Enthalpy 0.282351 Eh
Thermal correction to Gibbs Free Energy 0.215036 Eh
Sum of electronic and zero-point Energies -992.654454 Eh
Sum of electronic and thermal Energies -992.635743 Eh
Sum of electronic and thermal Enthalpies -992.634799 Eh
Sum of electronic and thermal Free Energies -992.702114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4294 -7.0920 1.9198 9.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9868 -134.4774 -123.3772 -9.9897 -6.6136 -2.2305

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