GENERAL INFO

Title: 000179447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -951.369983525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8343 2.1110 -0.0035 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9336 -126.1992 -114.9228 18.6272 0.0049 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -951.369981493 Eh
Zero-point correction 0.193133 Eh
Thermal correction to Energy 0.208775 Eh
Thermal correction to Enthalpy 0.209719 Eh
Thermal correction to Gibbs Free Energy 0.149511 Eh
Sum of electronic and zero-point Energies -951.176849 Eh
Sum of electronic and thermal Energies -951.161207 Eh
Sum of electronic and thermal Enthalpies -951.160262 Eh
Sum of electronic and thermal Free Energies -951.220471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8271 2.1138 0.0035 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2181 -126.1960 -114.9229 -18.5724 0.0056 0.0027

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