GENERAL INFO

Title: 000034705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 6
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: -1069.25516180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6129 1.8941 2.0767 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5013 -128.3595 -123.0735 -0.2027 1.8628 5.4469

JOB |

Energies

Energy Value Units
SCF Done: -1069.25509071 Eh
Zero-point correction 0.288255 Eh
Thermal correction to Energy 0.309718 Eh
Thermal correction to Enthalpy 0.310662 Eh
Thermal correction to Gibbs Free Energy 0.235118 Eh
Sum of electronic and zero-point Energies -1068.966836 Eh
Sum of electronic and thermal Energies -1068.945373 Eh
Sum of electronic and thermal Enthalpies -1068.944429 Eh
Sum of electronic and thermal Free Energies -1069.019973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2277 1.6252 -3.2535 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3278 -125.0521 -119.2773 9.0139 0.3322 -1.5075

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