GENERAL INFO

Title: 000139648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74283
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: -649.283049436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7051 -4.5113 -0.1471 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4796 -71.7471 -75.1629 0.4160 0.4186 1.1849

JOB |

Energies

Energy Value Units
SCF Done: -649.283055831 Eh
Zero-point correction 0.188085 Eh
Thermal correction to Energy 0.202639 Eh
Thermal correction to Enthalpy 0.203583 Eh
Thermal correction to Gibbs Free Energy 0.142634 Eh
Sum of electronic and zero-point Energies -649.094971 Eh
Sum of electronic and thermal Energies -649.080417 Eh
Sum of electronic and thermal Enthalpies -649.079473 Eh
Sum of electronic and thermal Free Energies -649.140422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 4.5439 -0.4254 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7923 -72.8838 -75.4509 -1.8449 0.8547 1.1830

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