GENERAL INFO

Title: 000188267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117933
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: -649.224878114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8909 -0.0540 0.6180 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3226 -69.1255 -70.7576 2.4487 -4.2114 -2.3049

JOB |

Energies

Energy Value Units
SCF Done: -649.224866987 Eh
Zero-point correction 0.190365 Eh
Thermal correction to Energy 0.202944 Eh
Thermal correction to Enthalpy 0.203888 Eh
Thermal correction to Gibbs Free Energy 0.151943 Eh
Sum of electronic and zero-point Energies -649.034502 Eh
Sum of electronic and thermal Energies -649.021923 Eh
Sum of electronic and thermal Enthalpies -649.020979 Eh
Sum of electronic and thermal Free Energies -649.072924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 0.1096 -0.7484 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1244 -68.8545 -70.4978 -2.7352 3.6728 -2.4852

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