GENERAL INFO

Title: 000148897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.742775237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8429 -6.7797 -0.0020 7.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3929 -110.3913 -115.3330 6.2297 0.0123 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -953.742774340 Eh
Zero-point correction 0.235235 Eh
Thermal correction to Energy 0.253489 Eh
Thermal correction to Enthalpy 0.254434 Eh
Thermal correction to Gibbs Free Energy 0.188405 Eh
Sum of electronic and zero-point Energies -953.507539 Eh
Sum of electronic and thermal Energies -953.489285 Eh
Sum of electronic and thermal Enthalpies -953.488341 Eh
Sum of electronic and thermal Free Energies -953.554369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 6.7693 -0.0020 7.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9265 -110.3415 -115.3330 6.7648 -0.0124 0.0037

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