GENERAL INFO

Title: 000150898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -762.281749170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 1.1684 2.1187 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7327 -79.2681 -92.1911 -5.1307 -6.8205 -5.4695

JOB |

Energies

Energy Value Units
SCF Done: -762.281762746 Eh
Zero-point correction 0.184003 Eh
Thermal correction to Energy 0.198246 Eh
Thermal correction to Enthalpy 0.199191 Eh
Thermal correction to Gibbs Free Energy 0.142696 Eh
Sum of electronic and zero-point Energies -762.097760 Eh
Sum of electronic and thermal Energies -762.083516 Eh
Sum of electronic and thermal Enthalpies -762.082572 Eh
Sum of electronic and thermal Free Energies -762.139067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6585 0.8443 -2.3012 2.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8500 -78.1107 -93.7810 3.6691 -6.4641 3.4781

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