GENERAL INFO

Title: 000001094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -648.068313171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8343 -1.1149 2.4979 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6813 -72.8166 -73.7131 14.8464 -8.4490 -0.1321

JOB |

Energies

Energy Value Units
SCF Done: -648.068264078 Eh
Zero-point correction 0.168134 Eh
Thermal correction to Energy 0.180115 Eh
Thermal correction to Enthalpy 0.181059 Eh
Thermal correction to Gibbs Free Energy 0.130406 Eh
Sum of electronic and zero-point Energies -647.900130 Eh
Sum of electronic and thermal Energies -647.888149 Eh
Sum of electronic and thermal Enthalpies -647.887205 Eh
Sum of electronic and thermal Free Energies -647.937858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8090 1.2734 2.4505 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8212 -73.3760 -73.4800 15.2090 7.1705 0.3545

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