GENERAL INFO

Title: 000160552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102040
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: -649.303431785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6621 0.5294 -3.2916 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2777 -67.5459 -75.7946 0.1190 -7.3330 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -649.303454382 Eh
Zero-point correction 0.188696 Eh
Thermal correction to Energy 0.202518 Eh
Thermal correction to Enthalpy 0.203463 Eh
Thermal correction to Gibbs Free Energy 0.146924 Eh
Sum of electronic and zero-point Energies -649.114758 Eh
Sum of electronic and thermal Energies -649.100936 Eh
Sum of electronic and thermal Enthalpies -649.099992 Eh
Sum of electronic and thermal Free Energies -649.156530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.3592 -3.3588 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9638 -67.5101 -76.3170 -0.3926 -7.2542 -0.6323

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