GENERAL INFO

Title: 000151620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99299
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: -762.259288361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0009 1.6488 1.3177 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2896 -89.7535 -90.7306 -3.6055 6.3480 -5.4092

JOB |

Energies

Energy Value Units
SCF Done: -762.259270920 Eh
Zero-point correction 0.183247 Eh
Thermal correction to Energy 0.198386 Eh
Thermal correction to Enthalpy 0.199330 Eh
Thermal correction to Gibbs Free Energy 0.138388 Eh
Sum of electronic and zero-point Energies -762.076024 Eh
Sum of electronic and thermal Energies -762.060885 Eh
Sum of electronic and thermal Enthalpies -762.059941 Eh
Sum of electronic and thermal Free Energies -762.120883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1972 1.4971 -0.9989 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8499 -89.6064 -91.6798 5.7227 3.1748 5.4013

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