GENERAL INFO

Title: 000161389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101691
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: -1069.33698892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1731 2.3455 0.7444 3.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1557 -145.3228 -125.1954 -11.4663 -5.4704 0.6384

JOB |

Energies

Energy Value Units
SCF Done: -1069.33699238 Eh
Zero-point correction 0.290423 Eh
Thermal correction to Energy 0.310410 Eh
Thermal correction to Enthalpy 0.311354 Eh
Thermal correction to Gibbs Free Energy 0.243131 Eh
Sum of electronic and zero-point Energies -1069.046569 Eh
Sum of electronic and thermal Energies -1069.026583 Eh
Sum of electronic and thermal Enthalpies -1069.025638 Eh
Sum of electronic and thermal Free Energies -1069.093862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1585 -2.3592 0.7434 3.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6451 -145.3287 -125.2871 -11.0637 5.2398 -0.6375

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