GENERAL INFO

Title: 000189065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 8
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: -1295.69264429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 2.4542 -3.3814 4.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6777 -134.5945 -150.1395 0.2497 -4.0300 -6.9110

JOB |

Energies

Energy Value Units
SCF Done: -1295.69262881 Eh
Zero-point correction 0.308460 Eh
Thermal correction to Energy 0.332963 Eh
Thermal correction to Enthalpy 0.333907 Eh
Thermal correction to Gibbs Free Energy 0.253182 Eh
Sum of electronic and zero-point Energies -1295.384169 Eh
Sum of electronic and thermal Energies -1295.359666 Eh
Sum of electronic and thermal Enthalpies -1295.358722 Eh
Sum of electronic and thermal Free Energies -1295.439447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5068 -3.7784 1.8184 4.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0633 -131.5754 -152.3332 -1.0707 3.1807 2.4381

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