GENERAL INFO

Title: 000297156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O7
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: -992.258523970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 -0.2033 -3.3927 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0792 -91.7172 -112.9928 2.0820 -6.4954 4.4068

JOB |

Energies

Energy Value Units
SCF Done: -992.258510035 Eh
Zero-point correction 0.271678 Eh
Thermal correction to Energy 0.291249 Eh
Thermal correction to Enthalpy 0.292193 Eh
Thermal correction to Gibbs Free Energy 0.219935 Eh
Sum of electronic and zero-point Energies -991.986832 Eh
Sum of electronic and thermal Energies -991.967261 Eh
Sum of electronic and thermal Enthalpies -991.966317 Eh
Sum of electronic and thermal Free Energies -992.038575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -0.3056 3.2726 3.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8862 -93.4103 -109.5654 -1.3603 4.8795 6.9070

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