GENERAL INFO

Title: 000149426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -914.477573955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1870 -1.4485 0.2790 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6245 -115.5560 -109.5850 6.3380 0.6092 0.6292

JOB |

Energies

Energy Value Units
SCF Done: -914.477579267 Eh
Zero-point correction 0.208455 Eh
Thermal correction to Energy 0.224506 Eh
Thermal correction to Enthalpy 0.225450 Eh
Thermal correction to Gibbs Free Energy 0.163196 Eh
Sum of electronic and zero-point Energies -914.269124 Eh
Sum of electronic and thermal Energies -914.253073 Eh
Sum of electronic and thermal Enthalpies -914.252129 Eh
Sum of electronic and thermal Free Energies -914.314383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1921 -1.4597 0.0464 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2736 -115.6394 -109.5442 6.1319 -0.0476 -0.0575

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