GENERAL INFO

Title: 000008945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 7
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: -797.196245939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 -3.5652 1.0666 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3495 -78.1410 -79.1767 -1.9937 6.8132 2.5579

JOB |

Energies

Energy Value Units
SCF Done: -797.196234067 Eh
Zero-point correction 0.153366 Eh
Thermal correction to Energy 0.167052 Eh
Thermal correction to Enthalpy 0.167996 Eh
Thermal correction to Gibbs Free Energy 0.111469 Eh
Sum of electronic and zero-point Energies -797.042868 Eh
Sum of electronic and thermal Energies -797.029182 Eh
Sum of electronic and thermal Enthalpies -797.028238 Eh
Sum of electronic and thermal Free Energies -797.084765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 3.5374 -1.4804 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5381 -78.0293 -80.8722 2.8106 -6.7587 4.1339

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