GENERAL INFO

Title: 000298124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.974741324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9855 -0.5021 -0.5367 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7318 -111.1767 -122.0075 0.9936 2.7919 0.9609

JOB |

Energies

Energy Value Units
SCF Done: -992.974784468 Eh
Zero-point correction 0.266195 Eh
Thermal correction to Energy 0.283878 Eh
Thermal correction to Enthalpy 0.284822 Eh
Thermal correction to Gibbs Free Energy 0.221841 Eh
Sum of electronic and zero-point Energies -992.708590 Eh
Sum of electronic and thermal Energies -992.690906 Eh
Sum of electronic and thermal Enthalpies -992.689962 Eh
Sum of electronic and thermal Free Energies -992.752943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0172 -0.3825 0.5185 2.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4527 -111.4648 -121.9603 -2.6621 3.7433 -1.4833

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