GENERAL INFO

Title: 000043532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29211
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: -762.226573640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7006 6.0694 -2.2583 8.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1095 -75.2654 -85.6149 10.9227 3.7224 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -762.226485327 Eh
Zero-point correction 0.184936 Eh
Thermal correction to Energy 0.199270 Eh
Thermal correction to Enthalpy 0.200215 Eh
Thermal correction to Gibbs Free Energy 0.143332 Eh
Sum of electronic and zero-point Energies -762.041549 Eh
Sum of electronic and thermal Energies -762.027215 Eh
Sum of electronic and thermal Enthalpies -762.026271 Eh
Sum of electronic and thermal Free Energies -762.083153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0996 7.2007 1.6069 8.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6423 -82.1820 -86.5632 -16.1036 4.2251 1.1896

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