GENERAL INFO

Title: 000000036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5359
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: -649.303433100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6482 -0.5084 3.2955 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2297 -67.5683 -75.8069 0.0717 -7.3022 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -649.303454246 Eh
Zero-point correction 0.188702 Eh
Thermal correction to Energy 0.202520 Eh
Thermal correction to Enthalpy 0.203464 Eh
Thermal correction to Gibbs Free Energy 0.146990 Eh
Sum of electronic and zero-point Energies -649.114752 Eh
Sum of electronic and thermal Energies -649.100934 Eh
Sum of electronic and thermal Enthalpies -649.099990 Eh
Sum of electronic and thermal Free Energies -649.156464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5606 0.3452 -3.3586 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9265 -67.5363 -76.3113 0.4145 7.2228 -0.6588

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