GENERAL INFO

Title: 000017536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11697
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: -1069.29916467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6853 -1.0279 -2.8288 6.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5253 -126.0512 -127.8206 17.3593 3.3333 0.3386

JOB |

Energies

Energy Value Units
SCF Done: -1069.29912774 Eh
Zero-point correction 0.289953 Eh
Thermal correction to Energy 0.310219 Eh
Thermal correction to Enthalpy 0.311163 Eh
Thermal correction to Gibbs Free Energy 0.240272 Eh
Sum of electronic and zero-point Energies -1069.009175 Eh
Sum of electronic and thermal Energies -1068.988909 Eh
Sum of electronic and thermal Enthalpies -1068.987964 Eh
Sum of electronic and thermal Free Energies -1069.058856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0267 1.5977 1.5848 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6958 -122.4092 -128.4912 -11.6163 8.0100 0.1444

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