GENERAL INFO

Title: 000156679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95435
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: -1069.23954583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8074 0.5290 3.4154 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3841 -127.7695 -122.5938 19.1861 -23.0998 0.8061

JOB |

Energies

Energy Value Units
SCF Done: -1069.23956249 Eh
Zero-point correction 0.292519 Eh
Thermal correction to Energy 0.310913 Eh
Thermal correction to Enthalpy 0.311858 Eh
Thermal correction to Gibbs Free Energy 0.248013 Eh
Sum of electronic and zero-point Energies -1068.947044 Eh
Sum of electronic and thermal Energies -1068.928649 Eh
Sum of electronic and thermal Enthalpies -1068.927705 Eh
Sum of electronic and thermal Free Energies -1068.991549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 -0.4949 3.4090 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1146 -127.5649 -123.2327 19.1440 23.3593 -0.9498

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