GENERAL INFO

Title: 000173513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105640
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: -992.960428810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3904 -3.9027 -2.1396 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3402 -126.0878 -117.1505 -20.0002 7.3341 -5.2282

JOB |

Energies

Energy Value Units
SCF Done: -992.960409698 Eh
Zero-point correction 0.264987 Eh
Thermal correction to Energy 0.283447 Eh
Thermal correction to Enthalpy 0.284391 Eh
Thermal correction to Gibbs Free Energy 0.217729 Eh
Sum of electronic and zero-point Energies -992.695422 Eh
Sum of electronic and thermal Energies -992.676962 Eh
Sum of electronic and thermal Enthalpies -992.676018 Eh
Sum of electronic and thermal Free Energies -992.742681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3742 -3.4944 -2.7644 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9745 -124.3342 -119.5756 -20.7691 3.7272 -6.2632

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