GENERAL INFO

Title: 000129648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67060
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: -953.712870916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 2.8100 1.2286 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6329 -115.3427 -117.4502 0.3220 -0.1014 6.5651

JOB |

Energies

Energy Value Units
SCF Done: -953.712871571 Eh
Zero-point correction 0.238025 Eh
Thermal correction to Energy 0.254103 Eh
Thermal correction to Enthalpy 0.255048 Eh
Thermal correction to Gibbs Free Energy 0.195266 Eh
Sum of electronic and zero-point Energies -953.474847 Eh
Sum of electronic and thermal Energies -953.458768 Eh
Sum of electronic and thermal Enthalpies -953.457824 Eh
Sum of electronic and thermal Free Energies -953.517606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 2.8054 -1.2395 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6366 -115.5388 -117.4237 -0.4661 -0.2315 -6.5068

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