GENERAL INFO

Title: 000043109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29562
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: -1069.35568878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 -1.6776 1.1366 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5968 -121.7450 -134.0703 -11.7749 -6.7084 -1.2154

JOB |

Energies

Energy Value Units
SCF Done: -1069.35563790 Eh
Zero-point correction 0.289247 Eh
Thermal correction to Energy 0.310735 Eh
Thermal correction to Enthalpy 0.311679 Eh
Thermal correction to Gibbs Free Energy 0.237464 Eh
Sum of electronic and zero-point Energies -1069.066391 Eh
Sum of electronic and thermal Energies -1069.044903 Eh
Sum of electronic and thermal Enthalpies -1069.043958 Eh
Sum of electronic and thermal Free Energies -1069.118174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3821 -1.7849 -0.9404 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9170 -121.2910 -135.3787 11.1598 -5.4278 0.2365

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