GENERAL INFO

Title: 000182999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 7
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: -1604.70926237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1086 1.3363 -1.2144 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3214 -185.7357 -211.7450 -26.4570 1.9445 19.2603

JOB |

Energies

Energy Value Units
SCF Done: -1604.70907816 Eh
Zero-point correction 0.431913 Eh
Thermal correction to Energy 0.461482 Eh
Thermal correction to Enthalpy 0.462426 Eh
Thermal correction to Gibbs Free Energy 0.371809 Eh
Sum of electronic and zero-point Energies -1604.277166 Eh
Sum of electronic and thermal Energies -1604.247596 Eh
Sum of electronic and thermal Enthalpies -1604.246652 Eh
Sum of electronic and thermal Free Energies -1604.337269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2551 1.3864 0.6355 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7178 -189.1410 -206.9509 28.7204 -0.0801 -18.2174

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