GENERAL INFO

Title: 000208877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -649.304191070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 3.0637 -1.1368 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4778 -79.5889 -67.7874 -0.0148 -0.2806 2.3266

JOB |

Energies

Energy Value Units
SCF Done: -649.304195901 Eh
Zero-point correction 0.188588 Eh
Thermal correction to Energy 0.202458 Eh
Thermal correction to Enthalpy 0.203402 Eh
Thermal correction to Gibbs Free Energy 0.146135 Eh
Sum of electronic and zero-point Energies -649.115607 Eh
Sum of electronic and thermal Energies -649.101738 Eh
Sum of electronic and thermal Enthalpies -649.100794 Eh
Sum of electronic and thermal Free Energies -649.158061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 2.7396 1.7797 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4870 -77.8614 -69.4106 0.1570 -0.2204 -4.6294

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