GENERAL INFO

Title: 000286996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.830042915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9486 -3.5017 -0.7522 4.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2196 -90.8386 -123.5398 10.8117 -14.6240 4.0098

JOB |

Energies

Energy Value Units
SCF Done: -954.829981624 Eh
Zero-point correction 0.256591 Eh
Thermal correction to Energy 0.275577 Eh
Thermal correction to Enthalpy 0.276522 Eh
Thermal correction to Gibbs Free Energy 0.206963 Eh
Sum of electronic and zero-point Energies -954.573391 Eh
Sum of electronic and thermal Energies -954.554404 Eh
Sum of electronic and thermal Enthalpies -954.553460 Eh
Sum of electronic and thermal Free Energies -954.623019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2253 3.2985 -0.4903 4.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0853 -89.1525 -120.7675 3.9343 13.8648 4.4689

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