GENERAL INFO

Title: 000066924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39002
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: -649.292491974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 0.8562 -2.9069 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2496 -65.9232 -78.7970 -0.0200 -0.0027 -2.9171

JOB |

Energies

Energy Value Units
SCF Done: -649.292428949 Eh
Zero-point correction 0.188507 Eh
Thermal correction to Energy 0.202801 Eh
Thermal correction to Enthalpy 0.203745 Eh
Thermal correction to Gibbs Free Energy 0.144882 Eh
Sum of electronic and zero-point Energies -649.103922 Eh
Sum of electronic and thermal Energies -649.089628 Eh
Sum of electronic and thermal Enthalpies -649.088684 Eh
Sum of electronic and thermal Free Energies -649.147547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 2.7498 -1.2737 3.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2508 -69.5586 -74.4270 -0.0087 -0.0355 6.6004

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