GENERAL INFO

Title: 000073571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43625
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: -992.957084489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1198 -3.2714 -1.5366 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8511 -139.4967 -113.9587 -4.8246 8.5152 3.4793

JOB |

Energies

Energy Value Units
SCF Done: -992.957059883 Eh
Zero-point correction 0.264222 Eh
Thermal correction to Energy 0.282843 Eh
Thermal correction to Enthalpy 0.283787 Eh
Thermal correction to Gibbs Free Energy 0.216302 Eh
Sum of electronic and zero-point Energies -992.692837 Eh
Sum of electronic and thermal Energies -992.674217 Eh
Sum of electronic and thermal Enthalpies -992.673273 Eh
Sum of electronic and thermal Free Energies -992.740758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1243 -3.4619 -1.0222 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1794 -137.7092 -115.6620 -3.1119 9.0310 7.3291

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