GENERAL INFO

Title: 000193061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -650.427201727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 -0.0689 -0.4597 1.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4642 -79.8652 -62.5020 -11.5074 2.7443 0.2319

JOB |

Energies

Energy Value Units
SCF Done: -650.427224834 Eh
Zero-point correction 0.210283 Eh
Thermal correction to Energy 0.224547 Eh
Thermal correction to Enthalpy 0.225491 Eh
Thermal correction to Gibbs Free Energy 0.169162 Eh
Sum of electronic and zero-point Energies -650.216942 Eh
Sum of electronic and thermal Energies -650.202678 Eh
Sum of electronic and thermal Enthalpies -650.201734 Eh
Sum of electronic and thermal Free Energies -650.258063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0608 -0.3751 0.0564 1.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6896 -67.1449 -71.4771 9.6469 5.6272 -5.6134

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