GENERAL INFO

Title: 000145706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79160
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: -992.944375893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 5.5196 -2.2344 6.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0753 -111.5401 -124.2438 -0.9909 1.0222 6.1782

JOB |

Energies

Energy Value Units
SCF Done: -992.944355831 Eh
Zero-point correction 0.264026 Eh
Thermal correction to Energy 0.283019 Eh
Thermal correction to Enthalpy 0.283964 Eh
Thermal correction to Gibbs Free Energy 0.216816 Eh
Sum of electronic and zero-point Energies -992.680330 Eh
Sum of electronic and thermal Energies -992.661336 Eh
Sum of electronic and thermal Enthalpies -992.660392 Eh
Sum of electronic and thermal Free Energies -992.727539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4073 -5.5361 2.3215 6.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8992 -111.4878 -124.6188 0.0666 -0.9108 6.2239

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