GENERAL INFO

Title: 000004825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -876.374144937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9446 1.5741 -0.2264 6.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2899 -88.4529 -103.4263 -11.0904 2.8380 -4.0918

JOB |

Energies

Energy Value Units
SCF Done: -876.374159976 Eh
Zero-point correction 0.202400 Eh
Thermal correction to Energy 0.218156 Eh
Thermal correction to Enthalpy 0.219100 Eh
Thermal correction to Gibbs Free Energy 0.159258 Eh
Sum of electronic and zero-point Energies -876.171760 Eh
Sum of electronic and thermal Energies -876.156004 Eh
Sum of electronic and thermal Enthalpies -876.155060 Eh
Sum of electronic and thermal Free Energies -876.214902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0382 -1.1356 0.3421 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6214 -86.6634 -103.9465 9.7612 -2.2946 -3.1401

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